Atlas of Eh-pH diagrams

Intercomparison of thermodynamic databases

Geological Survey of Japan Open File Report No.419

National Institute of Advanced Industrial Science and Technology

Research Center for Deep Geological Environments
Naoto TAKENO
May 2005

Contents
1 Introduction

2 Databases

3 Method for constructing Eh-pH diagrams

3.1 FACT/FACTSAGE . . . . . . . . . . . .
3.2 SUPCRT/FLASK-AQ . . . . . . . . . . .
3.3 LLNL/GWB . . . . . . . . . . . . . . . .
3.4 JNC-TDB/GWB . . . . . . . . . . . . . .
3.5 HATCHES/FLASK-AQ . . . . . . . . . .
3.6 OECD/NEA . . . . . . . . . . . . . . . .
3.7 OECD-NEA update . . . . . . . . . . . .

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4 Explanation of the diagrams and tables

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5 Reliability and uncertainty

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6 Description of the softwares and their execution environments

11

List of Tables
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softwares used
Ac species . . .
Ag species . . .
Al species . . .
Am species . .
As species . . .
Au species . . .
B species . . .
Ba species . . .
Be species . . .
Bi species . . .
Br species . . .
C species (1) .
C species (2) .
Ca species . . .
Cd species . . .
Ce species . . .
Cl species . . .
Cm species . .
Co species . . .
Cr species . . .
Cs species . . .
Cu species . . .
Dy species . . .
Er species . . .
Eu species . . .
F species . . .
Fe species . . .
Fr species . . .
Ga species . . .
Gd species . . .
Ge species . . .
Hf species . . .
Hg species . . .
Ho species . . .
I species . . . .
In species . . .
K species . . .
La species . . .
Li species . . .
Lu species . . .
Mg species . .
Mn species . .
Mo species . .
N species . . .
Na species . . .
Nb species . . .
Nd species . . .
Ni species . . .
Np species . . .
Os species . . .

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52
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of
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of
of
of

P species .
Pa species .
Pb species .
Pd species .
Pm species
Po species .
Pr species .
Pt species .
Pu species .
Ra species .
Rb species .
Re species .
Rh species .
Ru species .
S species . .
Sb species .
Sc species .
Se species .
Si species .
Sm species .
Sn species .
Sr species .
Tb species .
Tc species .
Te species .
Th species .
Tl species .
Tm species
U species .
V species .
W species .
Y species .
Yb species .
Zn species .
Zr species .

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179
183
187
190
192
194
196
198
201
205
208
210
212
215
219
223
226
229
233
237
241
245
248
251
254
257
260
262
265
269
272
274
276
279
283

List of Figures
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51

Flow chart of creating this report . . . . . .

Legend of Eh-pH diagram . . . . . . . . . .
Eh-pH diagrams of the system Ac-O-H (1) .
Eh-pH diagrams of the system Ac-O-H (2) .
Eh-pH diagrams of the system Ag-O-H (1) .
Eh-pH diagrams of the system Ag-O-H (2) .
Eh-pH diagrams of the system Al-O-H (1) .
Eh-pH diagrams of the system Al-O-H (2) .
Eh-pH diagrams of the system Am-O-H (1)
Eh-pH diagrams of the system Am-O-H (2)
Eh-pH diagrams of the system As-O-H (1) .
Eh-pH diagrams of the system As-O-H (2) .
Eh-pH diagrams of the system Au-O-H . . .
Eh-pH diagrams of the system B-O-H (1) .
Eh-pH diagrams of the system B-O-H (2) .
Eh-pH diagrams of the system Ba-O-H (1) .
Eh-pH diagrams of the system Ba-O-H (2) .
Eh-pH diagrams of the system Be-O-H (1) .
Eh-pH diagrams of the system Be-O-H (2) .
Eh-pH diagrams of the system Bi-O-H . . .
Eh-pH diagrams of the system Br-O-H . . .
Eh-pH diagrams of the system C-O-H (1) .
Eh-pH diagrams of the system C-O-H (2) .
Eh-pH diagrams of the system Ca-O-H (1) .
Eh-pH diagrams of the system Ca-O-H (2) .
Eh-pH diagrams of the system Cd-O-H (1)
Eh-pH diagrams of the system Cd-O-H (2)
Eh-pH diagrams of the system Ce-O-H (1) .
Eh-pH diagrams of the system Ce-O-H (2) .
Eh-pH diagrams of the system Cl-O-H . . .
Eh-pH diagrams of the system Cm-O-H (1)
Eh-pH diagrams of the system Cm-O-H (2)
Eh-pH diagrams of the system Co-O-H (1) .
Eh-pH diagrams of the system Co-O-H (2) .
Eh-pH diagrams of the system Cr-O-H (1) .
Eh-pH diagrams of the system Cr-O-H (2) .
Eh-pH diagrams of the system Cs-O-H (1) .
Eh-pH diagrams of the system Cs-O-H (2) .
Eh-pH diagrams of the system Cu-O-H (1)
Eh-pH diagrams of the system Cu-O-H (2)
Eh-pH diagrams of the system Dy-O-H . . .
Eh-pH diagrams of the system Er-O-H . . .
Eh-pH diagrams of the system Eu-O-H (1) .
Eh-pH diagrams of the system Eu-O-H (2) .
Eh-pH diagrams of the system F-O-H (1) .
Eh-pH diagrams of the system F-O-H (2) .
Eh-pH diagrams of the system Fe-O-H (1) .
Eh-pH diagrams of the system Fe-O-H (2) .
Eh-pH diagrams of the system Fr-O-H . . .
Eh-pH diagrams of the system Ga-O-H . . .
Eh-pH diagrams of the system Gd-O-H . .
4

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8
10
14
15
18
19
22
23
26
27
30
31
33
36
37
40
41
44
45
47
49
52
53
56
57
60
61
64
65
67
70
71
74
75
78
79
82
83
86
87
89
91
94
95
98
99
102
103
105
107
109

52
53
54
55
56
57
58
59
60
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62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103

Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH

diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams

of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of

the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the

system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system

Ge-O-H . . .
Hf-O-H . . .
Hg-O-H (1) .
Hg-O-H (2) .
Ho-O-H . . .
I-O-H (1) . .
I-O-H (2) . .
In-O-H . . .
K-O-H (1) .
K-O-H (2) .
La-O-H (1) .
La-O-H (2) .
Li-O-H (1) .
Li-O-H (2) .
Lu-O-H . . .
Mg-O-H (1)
Mg-O-H (2)
Mn-O-H (1)
Mn-O-H (2)
Mo-O-H (1)
Mo-O-H (2)
N-O-H (1) .
N-O-H (2) .
Na-O-H (1) .
Na-O-H (2) .
Nb-O-H (1)
Nb-O-H (2)
Nd-O-H (1)
Nd-O-H (2)
Ni-O-H (1) .
Ni-O-H (2) .
Np-O-H (1)
Np-O-H (2)
Os-O-H . . .
P-O-H (1) .
P-O-H (2) .
Pa-O-H (1) .
Pa-O-H (2) .
Pb-O-H (1) .
Pb-O-H (2) .
Pd-O-H . . .
Pm-O-H . .
Po-O-H . . .
Pr-O-H . . .
Pt-O-H . . .
Pu-O-H (1) .
Pu-O-H (2) .
Ra-O-H (1) .
Ra-O-H (2) .
Rb-O-H . . .
Re-O-H . . .
Rh-O-H . . .

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111
113
116
117
119
122
123
125
128
129
132
133
136
137
139
142
143
146
147
150
151
154
155
158
159
162
163
166
167
170
171
174
175
177
180
181
184
185
188
189
191
193
195
197
199
202
203
206
207
209
211
213

104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139

Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH
Eh-pH

diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams
diagrams

of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of
of

the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the
the

system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system
system

Ru-O-H (1)
Ru-O-H (2)
S-O-H (1) .
S-O-H (2) .
Sb-O-H (1) .
Sb-O-H (2) .
Sc-O-H . . .
Se-O-H (1) .
Se-O-H (2) .
Si-O-H (1) .
Si-O-H (2) .
Sm-O-H (1)
Sm-O-H (2)
Sn-O-H (1) .
Sn-O-H (2) .
Sr-O-H (1) .
Sr-O-H (2) .
Tb-O-H . . .
Tc-O-H (1) .
Tc-O-H (2) .
Te-O-H . . .
Th-O-H (1)
Th-O-H (2)
Tl-O-H . . .
Tm-O-H . .
U-O-H (1) .
U-O-H (2) .
V-O-H (1) .
V-O-H (2) .
W-O-H . . .
Y-O-H . . .
Yb-O-H . . .
Zn-O-H (1) .
Zn-O-H (2) .
Zr-O-H (1) .
Zr-O-H (2) .

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285

Introduction

This open le report aims to present an intercomparison of thermodynamic databases by means of EhpH diagrams, which are practical and useful for understanding geochemical behavior of elements. An
Eh-pH diagram depicts the dominant aqueous species and stable solid phases on a plane dened by the
Eh and pH axes. In an Eh-pH diagram, the solid stability area is related to the saturation condition,
and dominant aqueous species give us fundamental information on sorption and colloid phenomena as
well as surface characteristics of materials. Eh-pH diagrams are thus essential to understanding solute
and radionuclide transport in groundwater.
The most well-known studies on comprehensive Eh-pH diagrams are those of Pourbaix (1966) and
Brookins (1988). The former discussed corrosion, passivation and immunity of materials, while the
latter reported geochemical aspects of the geological disposal of radioactive wastes. These studies
have been followed by many thermodynamic databases.
With the ever increasing CPU power of computers, we have started utilizing geochemical codes for
calculation of complex chemical reactions. Thus, thermodynamic databases have gained importance
from a practical perspective.
Certain geochemical codes enable us to obtain Eh-pH diagrams easily and quickly. With the aid of
software, Eh-pH diagrams can provide us with good insight into the state of the art in thermodynamic
databases and the dierences between them.
It should be noted that this open le report presents the Eh-pH diagrams calculated from databases
as is, without any critical comments. It should also be noted that Eh-pH diagrams represent
one aspect of thermodynamic databases and databases are often updated, thus this report is only a
snapshot of the present. I would be very pleased if this open le report proves useful in helping the
readers use thermodynamic databases.

Databases

Let us compare the seven databases listed below. The rst database is generic and popular in inorganic
chemical engineering. The second and third are generic and popular in geochemistry. The fourth and
fth serve for safety assessment of geological disposal of radioactive wastes, but their coverage of
chemical species is suciently wide to be suitable for generic use. The sixth and seventh databases
mainly cover data on radioactive elements, with incomplete data on other elements. The current report
presents only Eh-pH diagrams of radioactive elements included in the sixth and seventh databases.
1. FACT (FACT database) bundled with commercially available software FACTSAGE (FactSage
5.2) (Bale et al., 2002) released by GTT-Technologies.
2. SUPCRT: SUPCRT92 (Johnson et al., 1992) applied with 98 update distributed by Everette
Shock from his website on the Internet.
3. Default database thermo.dat based on LLNL (Lawrence Livermore National Lab.) data
0.3245r46, bundled with commercially available software GWB (Geochemists Workbench) written by C. M. Bethke, Illinois University.
4. JNC-TDB (011213g0 and 011213g2) distributed by Japan Nuclear Cycle Organization from their
website (http://migrationdb.jnc.go.jp/).
5. HATCHES (ZZ-HATCHES-15) distributed by NEA (Nuclear Energy Agency) Computer Program Services.
6. Databases tabulated in OECD/NEA Chemical Thermodynamics series 1-4 (Grenthe et al., 1992;
Silva et al., 1995; Rard et al., 1999; Lemire et al., 2001).
7. Databases tabulated in OECD/NEA Chemical Thermodynamics series 5 (Guillaumont et al.,
2003) which is the updated version of the same series 1-4.
7

List

GWB(Act2)

LLNL
JNC-TDB
FACT

FactSage(EpH)

SUPCRT
HATCHES
OECD-NEA
OECD-NEAupdate

.bmp

FLASK-AQ

ps2epsi

.ps

Acrobat
Distiller

.ps

GWB(Act2)

StarSuite

.eps

.dvi

.ps

printout

template

template

intermediate
file

dvips

LaTeX

Illustrator

.pdf

EhpHdraw

X window
graphics

xwd

convert

.xwd

.bmp

Figure 1: Flow chart of creating this report

Software is in italics. Dot name represents a le with format indicated by extention.

Method for constructing Eh-pH diagrams

The present report includes Eh-pH diagrams for the X-H-O system, where X = the symbol of an
element like Na, K. This is the most important system for the chemical description of elements in
groundwater. To understand the geochemical system of the natural barrier, we took account of not
only radioactive elements, but also other elements included in the databases. However, OECD-NEA
databases were excluded due to their restricted coverage of the data on non-radioactive elements.
Total concentration of elements is 1010 mole/kg for all diagrams. Such a low concentration enables
us to safely assume the activity coecient to be unity and impedes precipitation of the solid phases
which hide the area of dominant aqueous species in the Eh-pH diagram.
To avoid unexpected errors during data conversion, databases bundled with commercially available
software and databases distributed in the specic format of the software are handled with appropriate
software to draw Eh-pH diagrams. Databases of the former type are FACT and LLNL, bundled
with FACTSAGE and GWB, respectively. The database of the latter type is JNC-TDB, which is
distributed in three formats: EQ3/6, PHREEQC, and GWB. In this report, a version in the GWB
format was used. For the other databases, namely SUPCRT, HATCHES, OECD-NEA, and OECDNEAupdate, the in-house software FLASK-AQ and its companion software EhpHdraw were used to
draw the Eh-pH diagrams.
The drawing method for Eh-pH diagrams is well explained in many textbooks of chemical thermodynamics (e.g. Garrels and Christ, 1965). The algorithm for drawing Eh-pH diagrams is not
documented in the commercially available software FACTSAGE and GWB.
FLASK-AQ calculates concentration of aqueous species in equilibrium and moles of stable solid (if
present) on grids into which Eh and pH are divided, the Eh in 0.005 V increments from -0.8 V to 1.2
V, the pH in increments of 0.04 from 0 to 14, and outputs the dominant species and the stable solid.
Companion program EhpHdraw draws Eh-pH diagrams using the output of FLASK-AQ. This method
resembles that reported by Anderko et al. (1997). Unfortunately, since Anderko et al. (1997) did
not describe their method in detail, I cannot compare the two methods. The accuracy of the present
method for drawing boundaries between dominant species or solids depends on the grid size, which
inevitably leads to errors as large as 0.0025 V and 0.02 units for Eh and pH, respectively. The following
subsections describe the method for drawing Eh-pH diagrams for each database. The database name
and software name (both in abbreviation) are concatenated by a slash (Figure 1).

3.1

FACT/FACTSAGE

Eh-pH diagrams are created with EpH of FACTSAGE and saved as a BMP le. This le is used as a
template for the line drawing software Illustrator (Adobe Illustrator) and resized to the common axial
length.

3.2

SUPCRT/FLASK-AQ

The FLASK-AQ input le was created from the output of SUPCRT92. FLASK-AQ creates an intermediate le from which EhpHdraw draws an Eh-pH diagram on the X window system. This Eh-pH
diagram is captured to an X window dump le using xwd, and then converted to a BMP le with ImageMagic. This BMP le is used as a template for Illustrator and resized to the common axial length.
An enormous amount of organic species in this database are expressed stoichiometrically in terms of
C, H, and O as basis species. Calculations reveal that almost all organic species are decomposed under
the stability eld of water under ambient conditions.

3.3

LLNL/GWB

The Eh-pH diagram is created with Act2 of GWB and is saved as a PostScript le. This le is converted
to a PDF (portable document le) le with Adobe Acrobat Distiller and opened with Illustrator and
resized to the common axial length.

3.4

JNC-TDB/GWB

The Eh-pH diagram is created with Act2 of GWB and saved as a PostScript le. This le is converted
to a PDF le with Adobe Acrobat Distiller and opened with Illustrator and resized to the common
axial length. All diagrams were rst created using 011213g0, and S and U data were updated with
011213g2, xing the erroneous S and U data in the previous version. Visual inspection conrms that
all diagrams other than those of S and U are identical between 011213g0 and 011213g2, i.e., that all
diagrams from 011213g0 remained unchanged except those of S and U.

3.5

HATCHES/FLASK-AQ

The les of EQ3/6 format data bundled with HATCHES are combined into a single le in which some
aux species with the improper keyword basis were corrected. This le is converted to a FLASK-AQ
input le using the in-house software AIST TDBCONVERT. FLASK-AQ creates the intermediate le
from which EhpHdraw draws an Eh-pH diagram on the X window system. This diagram is captured
to an X window dump le using xwd, and then converted to a BMP le with ImageMagic. This
BMP le is used as a template for Illustrator and resized to the common axial length.
Organic species are expressed stoichiometrically in terms of the ligand species. Note that this
method diers from the case of SUPCRT/FLASK-AQ. However, this dierence does not aect the
Eh-pH diagrams because ligand species are not included in the X-H-O system.

3.6

OECD/NEA

The tables listing the Standard Gibbs Free Energy of formation for the elements in the OECD-NEA
Chemical Thermodynamics vol. 1-4 are entered into a spread sheet and saved as a text le and
converted into FLASK-AQ format using in-house software. FLASK-AQ creates the intermediate le
from which EhpHdraw draws the Eh-pH diagram in the X window system. This Eh-pH diagram is
captured to an X window dump le using xwd, and then converted into a BMP le with ImageMagic.
This BMP le is used as a template for Illustrator and resized to the common axial length.

Symbol

Database

Ac (JNC-TDB/GWB)

Software

1.2

1.0

0.8

0.6

Stability field
of water
(298.15K, 105 Pa)

Eh(V)

0.4
AcOH[2+]
0.2

Ac[3+]

Ac(OH)2[+] Ac(OH)3(c)

0.0

Solid phase
in bold

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 2: Legend of Eh-pH diagram

3.7

OECD-NEA update

The source database of OECD-NEA Chemical Thermodynamics vol. 5 was processed in the same way
as OECD/NEA described above.

Explanation of the diagrams and tables

Tables and diagrams are presented in alphabetical order of the chemical symbol of the element. The
tables precede the diagrams for each element. The top row of the table contains the database name.
The database name and software name (both abbreviation) concatenated with a slash (/) are found
above the diagram next to the chemical symbol of the element (Figure 2). A blank column in the table
and NODATA in the diagram mean either no data for elements or no data for aqueous species of
elements. The expression of the chemical formula used in the table and diagram is the same as in the
source database, namely as is. This was done to abide by the concept of the database compilers.
Consequently, it should be noted that the expression for hydration and the solid phase diers between
the databases. The expression for the charge has the same style throughout, while the expression for
the solid has many variants: am denotes amorphous, c or cr denotes crystalline, s or no index
indicates no discrimination for amorphous or crystalline. Some solid phases are labeled with mineral
names. FACT database uses s1, s2, s3 notation for polymorph phases, and the present report
uses the same notation for the diagram from FACT/FACTSAGE. The names of solid phases in the
table and diagram are typed in bold face. The area between the two diagonal lines from the upper left
to the lower right in the diagram indicates the stability eld of water at 298.15 K and 105 Pa. The
tables list chemical species whose Eh-pH diagrams can be drawn individually for the database. Certain
chemical species do not appear in the diagram because they are unstable or no data is available on
them. Thus, it is important to consult the table carefully when using the diagrams.

10

Table 1: List of softwares used

Software
Acrobat Distiller
convert
EhpHdraw
FactSage
FLASK-AQ
GWB
Illustrator
Intel C++ compiler
pdvips
pLaTeX
ps2epsi
StarSuite
tdbconvert
xwd

Version
4.0
5.3.8
1.0
5.2
1.1
4.0
8.0
7.0
5.92b p1.6
tetex 2.0.2
5.2.1
6.0
1.0
X11R6.5

OS
Windows 2000 Professional
Linux (SuSE 7.3)
Linux (SuSE 7.3)
Windows 2000 Server
Linux (SuSE 7.3)
Windows 2000 Server
Windows 2000 Professional
Linux (SuSE 7.3)
Linux (Fedra CORE 2)
Linux (Fedra CORE 2)
Linux (Fedra CORE 2)
Linux (RedHat 9.0)
Linux (RedHat 9.0)
Linux (SuSE 7.3)

Description
conversion from PS to pdf
conversion from xwd to bmp
X window software for Eh-pH drawing
Eh-pH calculation and drawing
Eh-pH calculation
Eh-pH calculation and drawing
nal drawing of Eh-pH diagrams
compiling FLASK-AQ and EhpHdraw
conversion from dvi to PS and printing
document processing of this report
conversion from PS to epsi
writing tables of species
database le convert
X window dump software

Reliability and uncertainty

The reliability and uncertainty of diagrams depend on the following three factors. 1) Reliability of
and error in the data in the databases, 2) Uncertainty of the software used for Eh-pH calculation, 3)
Fidelity of the drawing. The error is not mentioned in the databases except the OECD-NEA Chemical
Thermodynamics Series. The uncertainty in the commercial softwares for drawing Eh-pH diagrams
is not described. The uncertainty in FLASK-AQ depends on grid size, as already mentioned. The
delity of the drawing is conrmed within the grid size of FLASK-AQ by visual inspection. Thus,
the overall error excluding errors stemming from the databases and commercial softwares are within
0.0025 V for Eh and 0.02 units for pH.

Description of the softwares and their execution environments

The software used for Eh-pH calculation are GTT-Technologies FactSage 5.2 and Illinois University
Geochemists Workbench 4.0 and the in-house software AIST FLASK-AQ 1.1. FactSage 5.2 and Geochemists Workbench 4.0 are executed under a Microsoft Windows 2000 Server on a Dell PowerEdge
2600 (Xeon 2.4GHz x2 SMP with 4GB memory). FLASK-AQ 1.1 is executed under SuSE Linux 7.3
(kernel 2.4.20) on HIT PC (Pentium4 2.8 GHz with 1GB memory). FLASK-AQ 1.1 was compiled with
Intel C++ 7.0 compiler and executed with batch scheduling software LSF 4.2. To obtain the Eh-pH
diagrams from the intermediate le of FLASK-AQ 1.1, the in-house software AIST EhpHdraw was
used. ZZ-HATCHES-15 data was converted into the FLASK-AQ format using the in-house software
AIST TDBCONVERT coded by Nihon sgi. All in-house software of AIST will be released to the
general public in the future.
To obtain snapshots of the Eh-pH diagram drawn by EhpHdraw, the X Window dump software
xwd was used. To convert from the XWD to BMP format, convert of ImageMagic was used.
These procedures were carried out under Red Hat Linux 9 or Fedra Core 2 on an IA32 PC.
Conversion from the PostScript le to the PDF le was performed with Adobe Acrobat Distiller
4.0. Trace of the template image, resizing and cosmetics of the diagrams, and outputting to the EPS
le were performed using Adobe Illustrator 8.0 under Microsoft Windows 2000 Professional on an
IA32 PC.
The lists of chemical species in the tables were created with Sun StarSuite 6.0 and saved as
PostScript les and converted into EPS les with ps2epsi under Fedra Core 2 on an IA32 PC. The
nal draft of this report was printed out using LaTeX and dvips, on a Laser printer under Fedra

11

Core 2 on an IA32 PC (Table 1).

The names of the software, formats, and hardware are trademarks or registered trademarks and
the property of their owners.

References
Anderko, A. and Shuler, P.J. (1998) A computational approach to predicting the formation of iron
sulde species using stability diagrams, Computers & Geosciences, 23, 647-658.
Bale, C.W., Chartrand, P., Degtrev, S.A. , Eriksson, G., Hack, K., Ben Mahfoud, R., Melancon, J.,
Pelton, A.D., and Petersen, S. (2002) FactSage thermochemical software and databases, Calphad,
26, 189-228.
Brookins, D.G. (1988) Eh-pH diagrams for geochemistry, Springer-Verlag New York, 176p.
Garrels, R.M. and Christ, C.L. (1965) Solution, minerals and equilibria, Freeman, Cooper & company, San Francisco, 450p.
Johnson, J.W., Oelkers, E.H., and Helgeson, H.C. (1992) SUPCRT92: a software package for calculating the standard molal thermodynamic properties of minerals gases, aqueous species, and
reactions from 1 to 5000 bar and 0 to 1000 C, Computers & Geosciences, 18, 899-947.
Grenthe, I., Fuger, J., Konings, R.J.M. , Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner,
H. (1992) Chemical Thermodynamics of Uranium (Wanner, H., Forest, I., Nuclear Energy Agency,
Organisation for Economic Co-operation, Development eds.), vol. 1, Chemical Thermodynamics,
North Holland Elsevier Science Publishers B.V., Amsterdam, 715p.
Guillaumont, R., Fanghanel, T., Neck, V., Fuger, J. , Palmer, D.A., Grenthe, I., and Rand, M.H.
(2003) Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium
and technetium (Mompean, F.J., Illemassene, M., Domenech-Orti, C., and Ben-Said K., Nuclear
Energy Agency Data Bank, Organisation for Economic Co-operation, Development eds.), vol. 5
Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 964p.
Lemire, R.J., Fuger, J., Nitsche, H., Potter, P.E. , Rand, M.H., Rydberg, J., Spahiu, K., Sullivan,
J.C., Ullman, W.J., Vitorge,P., and Wanner, H.(2001) Chemical Thermodynamics of Neptunium
and Plutonium (Nuclear Energy Agency Data Bank, Organisation for Economic Co-operation,
Development ed.), vol. 4, Chemical Thermodynamics, North Holland Elsevier Science Publishers
B.V., Amsterdam. 845p.
Pourbaix, M. (1966) Atlas of electrochemical equilibria in aqueous solutions (English edition), Pergamon press, Oxford, 644p.
Rard, J.A., Rand, M.H., Anderegg, G., and Wanner, H. (1999) Chemical Thermodynamics of Technetium (Sandino, M.C.A., Osthols, E., Nuclear Energy Agency Data Bank, Organisation for
Economic Co-operation, Development eds.), vol. 3, Chemical Thermodynamics, North Holland
Elsevier Science Publishers B.V., Amsterdam, 544p.
Silva, R.J., Bidoglio, G., Rand, M.H. , Robouch, P.B., Wanner, H., and Puigdomenech, I. (1995)
Chemical Thermodynamics of Americium (Nuclear Energy Agency, Organisation for Economic
Co-operation, Development ed.), vol. 2, Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 374p.

12

Table 2: List of Ac species

FACT

SUPCRT

LLNL

JNC-TDB
Ac[3+], AcOH[2+],
Ac(OH)2[+],
Ac(OH)3(aq),
Ac(OH)3(am),
Ac(OH)3(c)

HATCHES
Ac[3+], AcOH[2+],
Ac(OH)3

13

Ac (SUPCRT/FLASK-AQ)

Ac (FACT/FACTSAGE)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

1.2

Eh(V)

1.2

0.2

NO DATA

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ac ( LLNL/GWB)

pH

11

13

Ac (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

NO DATA

NO DATA

AcOH[2+]
0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Ac[3+]

Ac(OH)2[+] Ac(OH)3(c)

-0.8
1

pH

11

13

Figure 3: Eh-pH diagrams of the system Ac-O-H (1).

14

pH

11

Ac = 1010 , 298.15K, 105 Pa.

13

Ac (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4

AcOH[2+]
Ac[3+]

0.2

0.0
Ac(OH)3
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 4: Eh-pH diagrams of the system Ac-O-H (2).

15

Ac = 1010 , 298.15K, 105 Pa.

16

Table 3: List of Ag species

FACT
Ag[+], AgOH(aq),
Ag(OH)2[-],Ag2O(s),
Ag2O2(s), Ag2O3(s),
Ag(Native silver)

SUPCRT
Ag[2+], Ag[+],
AgOH(aq), AgO[-],
Ag(Native silver)

LLNL
Ag[+], Silver

HATCHES
Ag[+], Ag(OH)2[-],
AgOH(aq), Ag, Ag2O,
Ag2O2, Ag2O3

17

JNC-TDB
Ag[+]

Ag (SUPCRT/FLASK-AQ)

Ag (FACT/FACTSAGE)
1.2

1.2
Ag2O3(s)

1.0

1.0
Ag2O2(s)

0.8

0.8

0.6

0.6

Ag[+]

Ag[+]

AgOH(aq)

AgOH(aq)
Ag(OH)2[-]

0.2

Eh(V)

0.4

Eh(V)

0.4

AgO[-]

0.2

0.0

0.0
Ag(s)

Ag(s)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ag (LLNL/GWB)

pH

11

13

11

13

Ag (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
Ag[+]
0.4

Eh(V)

Eh(V)

0.4

0.2

Ag[+]

0.2

0.0

0.0

-0.2

-0.2

Ag(s)

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 5: Eh-pH diagrams of the system Ag-O-H (1).

18

pH

Ag = 1010 , 298.15K, 105 Pa.

Ag (HATCHES/FLASK-AQ)
1.2
Ag2O3(s)
1.0
Ag2O2(s)
0.8
Ag[+]
0.6

Eh(V)

0.4
Ag(OH)2[-]
0.2

0.0
Ag(s)
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 6: Eh-pH diagrams of the system Ag-O-H (2).

19

Ag = 1010 , 298.15K, 105 Pa.

20

Table 4: List of Al species

FACT
Al[3+], AlO2[-],
AlOH[2+], Al(s),
AlH3(s), Al2O3(s),
Al2O3(s2),
Al2O3(s3),
Al2O3(s4),
Al(OH)3(s),
Al2O3(H2O)(s),
Al2O3(H2O)(s2),
Al2O3(H2O)3(s)

SUPCRT
AlO[+], HAlO2(aq),
Al[3+], AlO2[-],
AlOH[2+],
Al2O3(Corundum),
AlO(OH)(Diaspore),
AlO(OH)(Boehmite),
Al(OH)3(Gibbsite),
AlO[+], HAlO2(aq)

LLNL
Al[3+], Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-]
Al13O4(OH)24[7+],
Al2(OH)2[4+],
Al3(OH)4[5+],
AlOH[2+],
Boehmite,
Corundum,
Diaspore, Gibbsite

HATCHES
Al[3+],
Al(OH)[2+],
Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-],
Boehmite,
Corundum,
Diaspore, Gibbsite

21

JNC-TDB
Al[3+], AlOH[2+],
Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-],
Gibbsite

Al (SUPCRT/FLASK-AQ)

Al (FACT/FACTSAGE)
1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

Al2O3(H2O)(s)

Al[3+]

Al[3+]

Eh(V)

Eh(V)

0.4

0.2

HAlO2(aq)

0.2
AlOH[2+]

AlOH[2+]
0.0

0.0
AlO2[-]

AlO2[-]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Al (LLNL/GWB)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

11

13

Al[3+]

Al(OH)2[+]

AlOH[2+]

Eh(V)

Eh(V)

pH

0.4

AlOH[2+]

0.2

Al (JNC-TDB/GWB)

1.2

0.4

0.2

Al(OH)4[-]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Al[3+]

Al(OH)4[-]
Al(OH)2[+]
AlOH3

-0.8
1

pH

11

13

Figure 7: Eh-pH diagrams of the system Al-O-H (1).

22

pH

11

Al = 1010 , 298.15K, 105 Pa.

13

Al (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
Al[3+]

Eh(V)

0.4
Al(OH)[2+]

0.2
Al(OH)2[+]

0.0

Al(OH)4[-]

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 8: Eh-pH diagrams of the system Al-O-H (2).

23

Al = 1010 , 298.15K, 105 Pa.

24

Table 5: List of Am species

FACT

SUPCRT

Am(s), Am(s2), Am
(s3), AmO2(s), Am2O3
(s)

LLNL

JNC-TDB

Am[3+], Am[4+], AmO

[+],
AmO
2[2+], Am(OH)2[+],
Am(OH)3(aq), AmOH[2
+],
Am(OH)
3(am), Am(OH)3(c)

Am[3+], AmOH[2+],
Am(OH)2[+], Am(OH)3
(aq), Am(OH)3(am),
Am(OH)3(c)

HATCHES

OECD-NEA

OECD-NEA update

Am[3+], Am[4+], AmO

2[+], AmO 2[2+], Am
(OH)2[+], Am(OH)3(a
q), AmOH[2+], Am, A
m(OH)3, Am2O3, AmH2,
AmO2, Am(OH)3(cr)

Am[4+], Am[2+], Am
[3+], AmO2[+], AmO2
[2+], AmOH[2+], Am
(OH)2[+], Am(OH)3(a
q), Am(c), AmO2(c),
Am2O3(c), AmH2(c), A
m(OH)3(am), Am(OH)3
(c)

Am[4+], Am[2+], Am
[3+], AmO2[+], AmO2
[2+], AmOH[2+], Am
(OH)2[+], Am(OH)3(a
q), Am(cr), AmO2(c
r), Am2O3(cr), AmH2
(cr), Am(OH)3(cr)

25

Am (FACT/FACTSAGE)

Am (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO AQUEOUS SPECIES DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Am (LLNL/GWB)

pH

11

13

Am (JNC-TDB/GWB)

1.2

1.2

1.0

1.0
AmO2[+]

0.6

0.6

0.4

0.4

0.2

Eh(V)

0.8

Eh(V)

0.8

0.2

Am[3+]

Am[3+]

Am(OH)2[+] Am(OH)3(c)
AmOH[2+]

0.0

0.0

AmOH[2+]
Am(OH)3(aq)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 9: Eh-pH diagrams of the system Am-O-H (1).

26

pH

11

Am = 1010 , 298.15K, 105 Pa.

13

Am (OECD-NEA/FLASK-AQ)

Am (HATCHES/FLASK-AQ)
1.2

1.2

AmO2[+]

1.0

AmO2[+]

1.0

0.8

0.8
AmO2(c)

AmO2(s)

0.6

0.6
Am[3+]

Am[3+]

0.4
AmOH[2+]

Eh(V)

Eh(V)

0.4

AmOH[2+]

0.2

Am(OH)2[+]

0.2

Am(OH)2[+]
0.0

Am(OH)3(c)
0.0

Am(OH)3(c)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

Am (OECD-NEA update/FLASK-AQ)
1.2
AmO2[+]

1.0

0.8
AmO2(cr)
0.6

Eh(V)

0.4
Am[3+]

0.2

AmOH[2+]

0.0
Am(OH)2[+]
-0.2

Am(OH)3(cr)

-0.4

-0.6

-0.8
1

pH

11

13

Figure 10: Eh-pH diagrams of the system Am-O-H (2).

27

Am = 1010 , 298.15K, 105 Pa.

13

28

Table 6: List of As species

FACT

SUPCRT

LLNL

AsO2[-], AsO4[3-],
HAsO2(aq), H2AsO3[], H2AsO4[2-],
H2AsO4[-],
H3AsO4(aq), AsO[+],
As(s), As2O3(s),
As2O3(s2), As2O5(s),

AsO2[-], AsO4[3-],
HAsO2(aq), H2AsO3[], HAsO4[2-],
H2AsO4[-], H3AsO4(aq)

As(OH)4[-],
AsH3(aq), AsO4[3-],
As(OH)3(aq),
AsO2OH[2-],
H2AsO4[-],
H3AsO4(aq), HAsO4[2-]
Arsenolite,
As2O5(c),
Claudetite

HATCHES
As(OH)4[-], H2AsO4[], As(OH)3(aq),
AsO[+], AsO4[3-],
H3AsO4(aq),
HAsO2(aq), HAsO4[2], Arsenolite,
As2O5(c), As4O6,
Claudetite

29

JNC-TDB

As (FACT/FACTSAGE)

As (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

H3AsO4(aq)

H3AsO4(aq)
0.6

H2AsO4[-]

0.6
H2AsO4[-]

0.4

0.4

Eh(V)

Eh(V)

HAsO4[2-]

0.2
AsO4[3-]

HAsO2(aq)

HAsO4[2-]
0.2

0.0

0.0

-0.2

-0.2

-0.4

AsO4[3-]

HAsO2(aq)

-0.4

As(s)
H2AsO3[-]

AsO2[-]

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

As (LLNL/GWB)

pH

11

13

11

13

As (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8
H3AsO4(aq)

0.6

0.6
H2AsO4[-]

0.2

0.4
As(OH)3(aq)

Eh(V)

Eh(V)

0.4

HAsO4[2-]

0.0

0.2

NO DATA

0.0

AsO4[3-]

-0.2

-0.2

-0.4

-0.4

AsH3(aq)

As(OH)4[-]

-0.6

-0.6
AsO2OH[2-]

-0.8

-0.8
1

pH

11

13

Figure 11: Eh-pH diagrams of the system As-O-H (1).

30

pH

As = 1010 , 298.15K, 105 Pa.

As (HATCHES/FLASK-AQ)
1.2

1.0
H3AsO4(aq)
0.8
H2AsO4[-]

0.6

0.4

Eh(V)

HAsO4[2-]

0.2
AsO4[3-]

0.0
As(OH)3(aq)
-0.2

-0.4
As(OH)4[-]

-0.6

-0.8
1

pH

11

13

Figure 12: Eh-pH diagrams of the system As-O-H (2).

31

As = 1010 , 298.15K, 105 Pa.

Table 7: List of Au species

FACT
AuO3[3-], HAuO3[2], H2AuO3[-],
Au(OH)3(aq),
Au2O3(s),
Au(OH)3(s), Au(s)

SUPCRT
Au[3+], Au[+],
Au(Native gold)

LLNL
Au[+], Au[3+], Gold

32

JNC-TDB

Au (FACT/FACTSAGE)

Au (SUPCRT/FLASK-AQ)

1.2

1.2
Au[+]

1.0

1.0

Au(OH)3(aq)
H2AuO3[-]

0.8

0.8

HAuO3[2-]

0.6

0.2

Eh(V)

0.4

Eh(V)

0.4

0.6

Au(s)

0.2

Au(s)

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Au (LLNL/GWB)

pH

11

13

11

13

Au (JNC-TDB/GWB)

1.2

1.2
Au[+]

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

1.0

Eh(V)

1.0

NO DATA

0.2

Au(s)

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 13: Eh-pH diagrams of the system Au-O-H.

33

pH

Au = 1010 , 298.15K, 105 Pa.

34

Table 8: List of B species

FACT

SUPCRT

BO2[-], B(OH)3(aq)
BH4[-], BO2[-],
B4O7[2-], H2BO3[-],
H3BO3(aq),
H2BO3(H2O2)[-],
HB4O7[-], H2B4O7(aq),
H5(BO3)2(H2O2)2[-],
B(s), B10H14(s),
B2O3(s), HBO2(s),
HBO2(s2), HBO2(s3),
H3BO3(s), B3H3O3(s),
B2(OH)4(s)

LLNL
B(OH)3(aq),
B(OH)4[-],
B2O(OH)5[-],
B3O3(OH)4[-],
B4O5(OH)4[2-], BH4[], B(OH)3(c,Boric
acid)

HATCHES
B(OH)3(aq), B4O7[2], BH[4-],
H2B4O7(aq), H2BO3[-],
HB4O7[-], B2O3,
Boric Acid,
H3BO3(c), HBO2

35

JNC-TDB
B(OH)3(aq), H2BO3[], B(c), B2O3(c),
B(OH)3(c), B(g)

B (FACT/FACTSAGE)

B (SUPCRT/FLASK-AQ)

1.2

1.2
H2BO3(H2O2)[-]

1.0

1.0

0.8

0.8

0.6

B(OH)3(aq)

0.6

H3BO3(aq)

Eh(V)

0.4

Eh(V)

0.4
BO2[-]

0.2

BO2[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6
BH4[-]

-0.8

-0.8
1

pH

11

13

B (LLNL/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
B(OH)3(aq)

Eh(V)

1.2

Eh(V)

pH

11

13

B (JNC-TDB/GWB)

1.2

0.2

B(OH)4[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

B(OH)3(aq)

H2BO3[-]

BH4[-]
-0.8

-0.8
1

pH

11

13

Figure 14: Eh-pH diagrams of the system B-O-H (1).

36

pH

11

B = 1010 , 298.15K, 105 Pa.

13

1.2

B (HATCHES/FLASK-AQ)

1.0

0.8

0.6

B(OH)3(aq)

Eh(V)

0.4
H2BO3[-]
0.2

0.0

-0.2

-0.4

-0.6
BH[4-]
-0.8
1

pH

11

13

Figure 15: Eh-pH diagrams of the system B-O-H (2).

37

B = 1010 , 298.15K, 105 Pa.

38

Table 9: List of Ba species

FACT
Ba[2+], BaOH[+],
Ba(s), BaH2(s),
BaO(s), BaO2(s),
Ba(OH)2(s),
Ba(OH)2(H2O)8(s)

SUPCRT
Ba[2+], BaOH[+]

LLNL
Ba[2+], BaOH[+],
Ba(OH)2*8H2O(c),
BaO(c)

HATCHES
Ba[2+], Ba(OH)[+],
Ba(OH)2*8H2O, BaO(c)

39

JNC-TDB
Ba[2+], BaOH[+],
Ba(c), BaO(c)

Ba (FACT/FACTSAGE)

Ba (SUPCRT/FLASK-AQ)

1.2

1.2
BaO2(s)

1.0

1.0

0.8

0.8

0.6

0.6

0.4
BaOH[+]
Ba[2+]

0.2

Eh(V)

Eh(V)

0.4

BaOH[+]
0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ba (LLNL/GWB)

pH

11

13

Ba (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Ba[2+]

BaOH[+]

Eh(V)

Eh(V)

Ba[2+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Ba[2+]

BaOH[+]

-0.8
1

pH

11

13

Figure 16: Eh-pH diagrams of the system Ba-O-H (1).

40

pH

11

Ba = 1010 , 298.15K, 105 Pa.

13

1.2

Ba (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4
Ba[2+]
0.2

0.0
Ba(OH)[+]
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 17: Eh-pH diagrams of the system Ba-O-H (2).

41

Ba = 1010 , 298.15K, 105 Pa.

42

Table 10: List of Be species

FACT
Be[2+], BeO2[2-],
Be3(OH)3[3+],
Be(s), Be(s2),
BeO(s), BeO(s2),
Be(OH)2(s),
Be(OH)2(s2)

SUPCRT

LLNL

Be[2+], BeO2[2-],
BeOH[+], BeO(aq),
HBeO2[-]

HATCHES
Be[2+], BeOH[+],
Be(OH)2(aq),
Be(OH)3[-],
Be(OH)4[2-],
Be2(OH)[3+],
Be3(OH)3[3+],
Be5(OH)6[4+],
Be6(OH)8[4+],
Be(OH)2(alpha),
Be(OH)2(beta)

43

JNC-TDB

Be (FACT/FACTSAGE)

Be (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
Be[2+]

Be[2+]

Eh(V)

0.4

Eh(V)

0.4

0.2

BeOH[+]
BeO(aq)

0.2

Be(OH)2(s2)
0.0

0.0

HBeO2[-]

BeO2[2-]
-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Be (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Be (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 18: Eh-pH diagrams of the system Be-O-H (1).

44

pH

Be = 1010 , 298.15K, 105 Pa.

1.2

Be (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4
Be[2+]
0.2
Be(OH)2(aq)
0.0
Be(OH)3[-]
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 19: Eh-pH diagrams of the system Be-O-H (2).

45

Be = 1010 , 298.15K, 105 Pa.

Table 11: List of Bi species

FACT
Bi[3+], BiO[+],
BiOH[2+],
Bi6O6[6+],
Bi6O6(OH)3[3+],
Bi9(OH)20[7+],
Bi9(OH)21[6+],
Bi9(OH)22[5+],
Bi(s), Bi2O3(s),
Bi2O3(s2), BiOOH(s)

SUPCRT

LLNL

JNC-TDB
Bi[3+], BiOH[2+],
Bi(OH)2[+],
Bi(OH)3(aq),
Bi(OH)4[-],
Bi6(OH)12[6+],
Bi9(OH)20[7+],
Bi9(OH)21[6+],
Bi9(OH)22[5+],
Bi3(OH)4[5+]
Bi(c), Bi2O3(s)

Bi[3+], BiO[+],
BiOH[2+],
HBiO2(aq), BiO2[-]

46

Bi (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

Bi[3+]

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Bi (SUPCRT/FLASK-AQ)

1.2

BiO[+]
0.2

BiOOH(s)

0.0

Bi[3+]

BiOH[2+]
BiO[+]

0.2
HBiO2(aq)

0.0

-0.2

-0.2
BiO2[-]

Bi(s)
-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Bi (LLNL/GWB)

pH

11

13

Bi (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

BiOH[2+]

Eh(V)

Eh(V)

Bi[3+]

NO DATA

0.2

Bi(OH)2[+]

Bi(OH)3(aq)
Bi(OH)4[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4
Bi(c)

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 20: Eh-pH diagrams of the system Bi-O-H.

47

pH

11

Bi = 1010 , 298.15K, 105 Pa.

13

Table 12: List of Br species

FACT
Br[-], Br2(aq),
Br3[-], Br5[-],
BrO[-], BrO3[-],
HBrO(aq)

SUPCRT
Br[-], Br3[-],
BrO[-], BrO3[-],
HBrO(aq), BrO4[-]

LLNL
Br[-]

48

JNC-TDB
Br[-], Br2(aq),
Br2(l), BrO[-],
BrO3[-], HBrO(aq),
Br(g), Br2(g),
HBr(g)

Br (FACT/FACTSAGE)

Br (SUPCRT/FLASK-AQ)

1.2

1.2
BrO4[-]

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

BrO3[-]

BrO3[-]

Br[-]

0.2

Br[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Br (LLNL/GWB)

pH

11

13

Br (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

BrO3[-]

Br2(l)
0.4

Eh(V)

Eh(V)

0.4

Br[-]

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Br[-]

-0.8
1

pH

11

13

Figure 21: Eh-pH diagrams of the system Br-O-H.

49

pH

11

Br = 1010 , 298.15K, 105 Pa.

13

Table 13: List of C species (1)

FACT

SUPCRT

LLNL

JNC-TDB

CH4(aq), C2H2(aq),
C2H4(aq), C2H6(aq),
CO(aq), CO2(aq),
CO3[2-], C2O4[2-],
CH3OH(aq), C2H5O[-],
CH3CH2OH(aq),
HCOO[-], HCOOH(aq),
CH3COO[-],
CH3COOH(aq), HCO3[], HC2O4[-], C(s),
C(s2)

CH4(aq,Methan), C2H2
(aq,Ethyne),
C2H4(aq,Ethylene),
C2H6(aq,Ethane),
CO(aq), CO2(aq),
CO3[2-], C2O4[2-]
(Oxalate),
CH3OH(aq,Methanol),
C2H5OH(aq,Ethanol),
HCO2[-](Formate),
H2CO2(aq, Formicacid), C2H3O2[-]
(Acetate),
C2H4O2(aq,Aceticacid), HCO3[-],
C2HO4[-](HOxalate), C4H9OH
(aq,1-Butanol),
C4H8(aq,1-Butene),
C4H6(aq,1-Butyne),
C7H15OH
(aq,1-Heptanol),
C7H14(aq,1-Heptene),
C7H12(aq,1-Heptyne),
C6H13OH(aq,1Hexanol), C6H12(aq,
1-Hexene), C6H10(aq,
1-Hexyne),
C8H17OH(aq,1Octanol), C8H16(aq,
1-Octene), C8H14(aq,
1-Octyne),
C5H11OH(aq,1Pentanol), C5H10(aq,
1-Pentene), C5H8(aq,
1-Pentyne),
C3H7OH(aq,1Propanol), C3H6 (aq,
1-Propene), C3H4(aq,
1-Propyne),
C4H8O(aq,2Butanone), C7H14O
(aq,2-Heptanone),
C6H12O(aq,2Hexanone), C4H7O3[](2Hydroxybutanoate),
C4H8O3(aq,2Hydroxybutanoic),
C10H19O3[-]
(2Hydroxydecanoate),
C10H20O3(aq,2Hydroxydecanoic),
C7H13O3[-](2Hydroxyheptanoate),
C7H14O3(aq,2Hydroxyheptanoic),
C6H11O3[-](2Hydroxyhexanoate),
C6H12O3(aq,2Hydroxyhexanoic),
C9H17O3[-](2Hydroxynonanoate),
C9H18O3(aq,2Hydroxynonanoic),

HCO3[-], (Ophth)[2-], CH3COO[], CH4(aq),

CO2(aq), CO3[2-],
H(O-phth)[-], H2(Ophth), HCH3COO,
Graphite, O-phth
acid(c), CH4(g),
CO2(g)

CO3[2-], CH4(aq),
HCO3[-], CO2(aq),
C(c), CH4(g), C(g),
CO(g), CO2(g)

50

Table 14: List of C species (2)

C (CONTINUED)
FACT

SUPCRT

LLNL

C8H15O3[-](2Hydroxyoctanoate),
C8H16O3(aq,2Hydroxyoctanoic),
C5H9O3[-](2Hydroxypentanoate),
C5H10O3(aq,2Hydroxypentanoic),
C8H16O(aq,2Octanone),
C5H10O(aq,2Pentanone), C3H6O
(aq,Acetone),
C6H8O4[2-]
(Adipate), C6H10O4
(aq,Adipic-acid),
C9H16O4 (aq,Azelaicacid),
C9H14O4[2-]
(Azelate), C6H6(aq,
Benzene), C7H5O2[-]
(Benzoate),
C7H6O2(aq,Benzoicacid), C4H10(aq,
Butane), C4H8O2(aq,
Butanoic-acid),
C6H4OHCH3(aq,oCresol),
C6H4OHCH3(aq,mCresol),
C6H4OHCH3(aq,pCresol), C10H19O2[-]
(Decanoate),
C10H20O2(aq,Decanoicacid),
C6H3OHCH3CH3(aq,
2-3DMP),
C6H3OHCH3CH3(aq,
2-4DMP),
C6H3OHCH3CH3(aq,
2-5DMP),
C6H3OHCH3CH3(aq,
2-6DMP),
C6H3OHCH3CH3(aq,
3-4DMP),
C6H3OHCH3CH3(aq,
3-5DMP),
C12H23O2[-]
(Dodecanoate),
C12H24O2
(aq,Dodecanoicacid),
CH3COOCH2CH3(aq,
Ethylacetate),
C6H5C2H5(aq,
Ethylbenzene),
C5H6O4[2](Glutarate), C5H8O4
(aq,Glutaric-acid),
C2H3O3[](Glycolate), C2H4O3
(aq,Glycolic-acid),
C6H9O4[-](HAdipate), C9H15O4[-]
(H-Azelate),

51

JNC-TDB

C (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

CO2(aq)

0.2

Eh(V)

Eh(V)

C (SUPCRT/FLASK-AQ)

1.2

HCO3[-]

0.0

CO2(aq)

0.2

HCO3[-]
CO3[2-]

0.0

CO3[2-]

-0.2

-0.2

-0.4

CH4(aq)

-0.4

H-SUCCINATE(aq)

-0.6

HEPTANOATE(aq)

CH4(aq)
-0.6

-0.8

-0.8
1

pH

11

13

C (LLNL/GWB)

pH

11

13

C (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8
CO2(aq)

0.6

0.6

CO2(aq)

HCO3[-]
HCO3[-]

0.4

CO3[2-]

Eh(V)

Eh(V)

0.4

0.2

0.0

0.0

-0.2

-0.2

-0.4

CO3[2-]

0.2

-0.4
CH4(aq)

CH4(aq)
-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 22: Eh-pH diagrams of the system C-O-H (1).

52

pH

11

C = 1010 , 298.15K, 105 Pa.

13

C (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
H2CO3(aq)

Eh(V)

0.4
HCO3[-]

0.2

0.0

CO3[2-]

-0.2
CH4(aq)
-0.4

-0.6

-0.8
1

pH

11

13

Figure 23: Eh-pH diagrams of the system C-O-H (2).

53

C = 1010 , 298.15K, 105 Pa.

54

Table 15: List of Ca species

FACT

SUPCRT

Ca[2+], CaOH[+],
Ca[2+], CaOH[+],
Ca(s), Ca(s2),
CaO(Lime)
CaH2(s), CaO2(s),
Ca(OH)2(s), CaO(s)

LLNL
Ca[2+], CaOH[+],
Ca(OH)2(c), Lime,
Portlandite

JNC-TDB
Ca[2+], CaOH[+],
CaO(s, Lime_qu),
Ca(c), CaO(c),
Ca(g)

HATCHES
Ca[2+], Ca(OH)[+],
Ca(OH)2, CaO
Remarks
JNC-TDB: Detailed description of Lime_qu is not given, it may be lime quenched?

55

Ca (FACT/FACTSAGE)

Ca (SUPCRT/FLASK-AQ)

1.2

1.2
CaO2(s)

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.0

Eh(V)

1.0

Ca[2+]

0.2

0.2

Ca[2+]
CaOH[+]

CaOH[+]
0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ca (LLNL/GWB)

pH

11

13

Ca (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Ca[2+]

Eh(V)

1.2

Eh(V)

1.2

0.2

CaOH[+]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Ca[2+]

CaOH[+]

-0.8
1

pH

11

13

Figure 24: Eh-pH diagrams of the system Ca-O-H (1).

56

pH

11

Ca = 1010 , 298.15K, 105 Pa.

13

Ca (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4
Ca[2+]
0.2

0.0
Ca(OH)[+]
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 25: Eh-pH diagrams of the system Ca-O-H (2).

57

Ca = 1010 , 298.15K, 105 Pa.

58

Table 16: List of Cd species

FACT

SUPCRT

LLNL

Cd[2+], CdO2[2-],
Cd[2+], CdO2[2-],
CdOH[+], HCdO2[-], CdOH[+], HCdO2[-],
Cd(OH)2(aq), Cd(s), CdO(aq)
CdO(s), Cd(OH)2(s)

HATCHES
Cd[2+],
Cd(OH)2(aq),
Cd(OH)3[-],
Cd(OH)4[2-],
Cd2OH[3+],
Cd4(OH)4[4+],
CdOH[+], Cd(OH)2

59

JNC-TDB

Cd (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

Cd[2+]

0.4

Cd[2+]

0.2

Eh(V)

Eh(V)

Cd (SUPCRT/FLASK-AQ)

1.2

CdOH[+]

0.2

CdOH[+]
Cd(OH)2(aq)

CdO(aq)

0.0

0.0
HCdO2[-]
CdO2[2-]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6
Cd(s)

-0.8
1

pH

HCdO2[-]

-0.8
9

11

13

Cd (LLNL/GWB)

pH

11

13

11

13

Cd (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 26: Eh-pH diagrams of the system Cd-O-H (1).

60

pH

Cd = 1010 , 298.15K, 105 Pa.

Cd (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4
Cd[2+]
0.2
Cd(OH)[+]
0.0
Cd(OH)2(aq)

-0.2

Cd(OH)3[-]

-0.4

-0.6

-0.8
1

pH

11

13

Figure 27: Eh-pH diagrams of the system Cd-O-H (2).

61

Cd = 1010 , 298.15K, 105 Pa.

62

Table 17: List of Ce species

FACT
Ce[3+], Ce[4+],
Ce(s), Ce(s2),
CeH2(s), CeO2(s),
Ce2O3(s), Ce6O11(s),
Ce18O31(s)

SUPCRT

LLNL

Ce[3+], Ce[4+],
Ce[2+], CeOH[2+],
CeO[+], CeO2H (aq),
CeO2[-]

HATCHES
Ce[3+],
Ce2(OH)2[4+],
Ce3(OH)5[4+],
CeOH[2+], Ce(OH)3,
Ce2O3

63

JNC-TDB

Ce (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
CeO2(s)

Ce[3+]

0.2

Eh(V)

Eh(V)

Ce (FACT/FACTSAGE)
1.2

0.0

Ce[3+]
0.2
CeO[+]

0.0

CeO2H(aq)
-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ce (LLNL/GWB)

pH

11

13

11

13

Ce (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

CeO2[-]

0.2

NO DATA

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 28: Eh-pH diagrams of the system Ce-O-H (1).

64

pH

Ce = 1010 , 298.15K, 105 Pa.

1.2

Ce (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4

Ce[3+]

0.2
CeOH[2+]
0.0
Ce(OH)3(s)

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 29: Eh-pH diagrams of the system Ce-O-H (2).

65

Ce = 1010 , 298.15K, 105 Pa.

Table 18: List of Cl species

FACT
Cl2(aq), Cl3[-],
ClO2(aq), Cl[-],
ClO[-], ClO2[-],
ClO4[-],
ClO3[-],
HOCl(aq), HClO2(aq)

SUPCRT
Cl[-], ClO[-],
ClO2[-], ClO3[-],
ClO4[-], HClO(aq),
HClO2(aq), HCl(aq)

LLNL
Cl[-], ClO4[-],
HCl(aq)

66

JNC-TDB
Cl[-], ClO[-],
ClO2[-], ClO3[-],
ClO4[-], HClO(aq),
HClO2(aq), Cl(g),
Cl2(g), HCl(g)

Cl (FACT/FACTSAGE)

Cl (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

ClO4[-]

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

1.0

Cl[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Cl[-]

-0.8
1

pH

11

13

Cl (LLNL/GWB)

pH

11

13

Cl (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

ClO4[-]

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

ClO4[-]

Cl[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

ClO4[-]

Cl[-]

-0.8
1

pH

11

13

Figure 30: Eh-pH diagrams of the system Cl-O-H.

67

pH

11

Cl = 1010 , 298.15K, 105 Pa.

13

68

Table 19: List of Cm species

FACT

SUPCRT

LLNL

JNC-TDB
Cm[3+], CmOH[2+],
Cm(OH)2[+],
Cm(OH)3(aq),
Cm(OH)3(am),
Cm(OH)3(c)

HATCHES
Cm[3+], Cm[4+],
Cm(OH)[2+],
Cm(OH)2[+],
Cm(OH)3, Cm2O3, CmO2

69

Cm (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Cm (FACT/FACTSAGE)
1.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

Cm (JNC-TDB/GWB)

Cm (LLNL/GWB)
1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

NO DATA

0.2
NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Cm[3+]

Cm(OH)2[+]
CmOH[2+]

Cm(OH)3(c)

-0.8
1

pH

11

13

Figure 31: Eh-pH diagrams of the system Cm-O-H (1).

70

pH

11

Cm = 1010 , 298.15K, 105 Pa.

13

1.2

Cm (HATCHES/FLASK-AQ)
CmO2(s)

1.0

0.8

0.6

Eh(V)

0.4
Cm[3+]

0.2

Cm(OH)[2+]
Cm(OH)2[+]

0.0

Cm(OH)3(s)

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 32: Eh-pH diagrams of the system Cm-O-H (2).

71

Cm = 1010 , 298.15K, 105 Pa.

72

Table 20: List of Co species

FACT
Co[2+], Co[3+],
HCoO2[-],
Co(OH)2(aq), Co(s),
Co(s2), CoO(s),
Co3O4(s), Co(OH)2(s)

SUPCRT
Co[2+], Co[3+],
HCoO2[-], CoO(aq),
CoOH[+], CoO2[2-],
CoOH[2+]

LLNL
Co[2+], Co[3+],
Co(OH)2(aq),
Co(OH)3[-],
Co(OH)4[2-],
Co2(OH)3[+],
Co4(OH)4[4+],
CoOH[+], HCoO2[-],
Co(OH)2(s,pink),
Co3O4, CoO

HATCHES
Co[2+], Co[3+],
Co(OH)2(aq),
Co(OH)3[-],
Co(OH)4[2-],
Co2OH[3+],
Co4(OH)4[4+],
CoOH[+], Co(OH)2,
Co3O4, CoO

73

JNC-TDB
Co[2+], CoO(s,
COBALTO2)

Co (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Co (FACT/FACTSAGE)
1.2

Co(OH)2(aq)

0.2

Co[2+]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

HCoO2[-]

0.2

CoO(aq)

-0.8
1

pH

11

13

Co (LLNL/GWB)

pH

11

13

Co (JNC-TDB/GWB)

1.2

1.2

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Co3O4(s)
1.0

Co[2+]

0.2

Co[2+]

COBALTO2(s)

HCoO2[-]
0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 33: Eh-pH diagrams of the system Co-O-H (1).

74

pH

11

Co = 1010 , 298.15K, 105 Pa.

13

Co (HATCHES/FLASK-AQ)
1.2

1.0
Co3O4(s)

0.8

0.6
Co[2+]

Eh(V)

0.4

0.2
Co(OH)2(aq)

0.0

Co(OH)3[-]

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 34: Eh-pH diagrams of the system Co-O-H (2).

75

Co = 1010 , 298.15K, 105 Pa.

76

Table 21: List of Cr species

FACT

SUPCRT

LLNL

Cr[2+], Cr[3+],
CrO4[2-], Cr2O7[2-],
CrOH[2+], HCrO4[-],
Cr(s), CrO2(s),
CrO3(s), Cr2O3(s),
Cr3O4(s), Cr5O12(s),
Cr8O21(s)

Cr[2+], Cr[3+],
CrO4[2-], Cr2O7[2-],
CrOH[2+], HCrO4[-],
HCrO2(aq), CrO2[-],
CrO[+]

Cr[3+], Cr[2+],
CrO4[2-], CrO4[3-],
Cr(OH)2[+],
Cr(OH)3(aq),
Cr(OH)4[-],
Cr2(OH)2[4+],
Cr2O7[2-],
Cr3(OH)4[5+],
CrOH[2+],
H2CrO4(aq), HCrO4[], Cr2O3(s),
CrO2(s), CrO3(s)

HATCHES
Cr[3+], Cr[2+],
CrO4[2-],
Cr(OH)2[+],
Cr(OH)3(aq),
Cr(OH)4[-],
Cr2(OH)2[4+],
Cr2O7[2-],
Cr3(OH)4[4+],
CrOH[2+],
H2CrO4(aq), HCrO4[], Cr(OH)3, Cr2O3,
CrO2

77

JNC-TDB

Cr (FACT/FACTSAGE)

Cr (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
HCrO4[-]

0.8

HCrO4[-]

0.8

0.6

0.6
Cr[3+]
0.4

CrO4[2-]

Eh(V)

Eh(V)

0.4

0.2
CrOH[2+]

0.0

Cr[3+]

CrO4[2-]

0.2

CrOH[2+]

0.0
Cr2O3(s)

-0.2

CrO[+]
HCrO2(aq)

-0.2

CrO2[-]
-0.4

-0.4

-0.6

-0.6

Cr[2+]

-0.8

-0.8
1

pH

11

13

Cr (LLNL/GWB)
1.2

1.0

1.0
HCrO4[-]

0.8

pH

11

13

11

13

0.8

0.6

0.6
CrO4[2-]

0.4

Eh(V)

0.4

Eh(V)

Cr (JNC-TDB/GWB)

1.2

0.2

Cr[2+]

Cr[3+]

0.2

NO DATA

CrOH[2+]
0.0

0.0
CrO4[3-]

-0.2

-0.2
Cr2O3(s)

-0.4

-0.4

-0.6

Cr(OH)4[-]

-0.6

Cr[2+]
-0.8

-0.8
1

pH

11

13

Figure 35: Eh-pH diagrams of the system Cr-O-H (1).

78

pH

Cr = 1010 , 298.15K, 105 Pa.

1.2

Cr (HATCHES/FLASK-AQ)
HCrO4[-]

1.0

CrO4[2-]
0.8

0.6
Cr[3+]

Eh(V)

0.4

0.2

0.0
Cr2O3(s)
-0.2

-0.4

-0.6

Cr[2+]

-0.8
1

pH

11

13

Figure 36: Eh-pH diagrams of the system Cr-O-H (2).

79

Cr = 1010 , 298.15K, 105 Pa.

80

Table 22: List of Cs species

FACT
Cs[+], Cs(s),
CsO2(s), Cs2O(s),
Cs2O3(s), CsOH(s),
CsOH(s2), CsOH(s3)

SUPCRT
Cs[+], CsOH(aq)

LLNL
Cs[+]

HATCHES
Cs[+], CsO, CsOH

81

JNC-TDB
Cs[+], Cs(c),
Cs2O(s), CsOH(s),
Cs(g)

Cs (FACT/FACTSAGE)

Cs (SUPCRT/FLASK-AQ)

1.2

1.2
CsO2(s)

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

1.0

Cs[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Cs (LLNL/GWB)

pH

11

13

11

13

Cs (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Cs[+]

0.2

Cs[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Cs[+]

0.2

-0.8
1

pH

11

13

Figure 37: Eh-pH diagrams of the system Cs-O-H (1).

82

pH

Cs = 1010 , 298.15K, 105 Pa.

1.2

Cs (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4

0.2

Cs[+]

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 38: Eh-pH diagrams of the system Cs-O-H (2).

83

Cs = 1010 , 298.15K, 105 Pa.

84

Table 23: List of Cu species

FACT
Cu[+], Cu[2+],
CuO2[2-], HCuO2[-],
Cu(OH)2(s), Cu (s),
CuO(s), Cu2O(s)

SUPCRT

LLNL

Cu[+], Cu[2+],
Cu[+], Cu[2+],
CuO2[2-], HCuO2[-], CuOH[+], Copper,
Cuprite, Tenorite
CuOH[+], CuO(aq),
Cu(Native Copper),
CuO(Tenorite), Cu2O
(Cuprite)

HATCHES
Cu[2+], Cu[+],
Cu(OH)4[2-],
Cu2(OH)2[2+],
Copper, Cuprite,
Tenorite

85

JNC-TDB

Cu (FACT/FACTSAGE)

Cu (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

Cu[2+]

0.6

0.6

Cu(OH)2(s)

0.4

Eh(V)

Eh(V)

0.4

HCuO2[-]

0.2

CuO2[2-]

Cu[+]

0.0

Cu[2+]

CuO(aq)
CuO2[2-]

0.2

HCuO2[-]

Cu[+]

0.0

Cuprite

Cu2O(s)
-0.2

-0.2
Cu(s)

Cu(s)

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Cu (LLNL/GWB)

pH

11

13

11

13

Cu (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8
Cu[2+]

0.6

0.6
CuOH[+]
0.4

Eh(V)

Eh(V)

0.4
Tenorite
0.2
Cu[+]

0.0

NO DATA

0.2

0.0
Cuprite

-0.2

-0.2

Copper
-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 39: Eh-pH diagrams of the system Cu-O-H (1).

86

pH

Cu = 1010 , 298.15K, 105 Pa.

1.2

Cu (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Cu[2+]

0.4

Eh(V)

Tenorite

0.2

Cu(OH)4[2-]
Cu[+]

0.0

Cuprite
-0.2
Copper
-0.4

-0.6

-0.8
1

pH

11

13

Figure 40: Eh-pH diagrams of the system Cu-O-H (2).

87

Cu = 1010 , 298.15K, 105 Pa.

Table 24: List of Dy species

FACT
Dy[3+], Dy(s),
Dy(s2), Dy2O3(s)

SUPCRT

LLNL

Dy[3+], Dy[2+],
Dy[4+], DyOH[2+],
DyO[+], DyO2H(aq),
DyO2[-]

88

JNC-TDB

Dy (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
Dy[3+]

0.2

Eh(V)

Eh(V)

Dy (FACT/FACTSAGE)
1.2

Dy2O3(s)

Dy[3+]
DyOH[2+]

0.2

DyO[+]
DyO2[-]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Dy (JNC-TDB/GWB)

Dy (LLNL/GWB)
1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

NO DATA

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 41: Eh-pH diagrams of the system Dy-O-H.

89

pH

Dy = 1010 , 298.15K, 105 Pa.

Table 25: List of Er species

FACT
Er[3+], Er(s),
Er2O3(s), Er2O3(s2)

SUPCRT

LLNL

Er[3+], Er[2+],
Er[4+], ErOH[2+],
ErO[+], ErO2H(aq),
ErO2[-]

90

JNC-TDB

Er (SUPCRT/FLASK-AQ)

Er (FACT/FACTSAGE)
1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4
Er[3+]

Er2O3(s)

Eh(V)

Eh(V)

0.4

0.2

Er[3+]
ErOH[2+]

0.2

ErO[+]
0.0

0.0
ErO2[-]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Er (JNC-TDB/GWB)

Er (LLNL/GWB)
1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 42: Eh-pH diagrams of the system Er-O-H.

91

pH

Er = 1010 , 298.15K, 105 Pa.

92

Table 26: List of Eu species

FACT
Eu[2+], Eu[3+],
Eu(s), EuH2(s),
EuO(s), Eu2O3(s),
Eu2O3(s2), Eu3O4(s),
EuO3H3(s)

SUPCRT
Eu[2+], Eu[3+],
Eu[4+], EuOH[2+],
EuO[+], EuO2H(aq),
EuO2[-]

LLNL
Eu[3+], Eu[2+],
Eu(OH)2[+],
EuOH[2+], Eu(s),
Eu(OH)3(s),
Eu2O3(cubic),
Eu2O3(monoclinic),
Eu3O4(s), EuO(s)

HATCHES
Eu[3+], Eu(OH)[2+],
Eu, Eu(OH)3,
Eu2O3(cubic),
Eu2O3(monoclinic),
Eu3O4, EuO

93

JNC-TDB

Eu (FACT/FACTSAGE)

Eu (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4
EuO3H3(s)

Eu[3+]

Eh(V)

Eh(V)

0.4

0.2

0.0

Eu[3+]

0.2
EuOH[2+]
EuO[+]

0.0

EuO2[-]
-0.2

-0.2

-0.4

-0.4

Eu[2+]

-0.6

-0.8

-0.8
1

pH

11

13

Eu (LLNL/GWB)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

pH

11

13

11

13

0.4

Eh(V)

Eu[3+]
Eu(OH)2[+]
Eu(OH)3(s)

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

Eu (JNC-TDB/GWB)

1.2

0.4

Eh(V)

Eu[2+]

-0.6

-0.6

Eu[2+]

-0.8

-0.8
1

pH

11

13

Figure 43: Eh-pH diagrams of the system Eu-O-H (1).

94

pH

Eu = 1010 , 298.15K, 105 Pa.

Eu (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4

Eh(V)

Eu[3+]

0.2
Eu(OH)[2+]

0.0

Eu(OH)3(s)

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 44: Eh-pH diagrams of the system Eu-O-H (2).

95

Eu = 1010 , 298.15K, 105 Pa.

96

Table 27: List of F species

FACT

SUPCRT

LLNL

F[-], HF(aq), HF2[-] F[-], HF(aq), HF2[-] F[-], H2F2, HF,

HF2[-]

HATCHES
F[-], HF(aq), HF2[-]

97

JNC-TDB
F-, HF(aq), HF2[-],
F(g), F2(g), HF(g)

F (FACT/FACTSAGE)

F (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4
F[-]

HF(aq)

Eh(V)

Eh(V)

0.4

0.2

HF(aq)
0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

F (LLNL/GWB)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

pH

11

13

11

13

F (JNC-TDB/GWB)

1.2

HF

Eh(V)

Eh(V)

F[-]

F[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

HF(aq)

F[-]

-0.8
1

pH

11

13

Figure 45: Eh-pH diagrams of the system F-O-H (1).

98

pH

F = 1010 , 298.15K, 105 Pa.

1.2

F (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4
HF(aq)

0.2
F[-]
0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 46: Eh-pH diagrams of the system F-O-H (2).

99

F = 1010 , 298.15K, 105 Pa.

100

Table 28: List of Fe species

FACT
Fe[2+], Fe[3+],
FeOH[+], FeOH[2+],
HFeO2[-],
Fe(OH)2[+],FeO2[2], Fe(OH)3(aq),
Fe2(OH)2[4+],
Fe(s), Fe(s2),
Fe2O3(s2),
Fe2O3(s3),
Fe3O4(s2),
Fe3O4(s3),
Fe3O4(s4),
Fe(OH)2(s),
Fe(OH)3(s),
Fe2O3(H2O)(s), FeO
(s), Fe2O3(s),
Fe3O4(s)

SUPCRT
HFeO2(aq), FeO2[-],
FeO(aq), Fe[2+],
Fe[3+], FeOH[+],
FeOH[2+], HFeO2[-],
FeO[+], FeO
(Ferrous-oxide),
Fe2O3(Hematite),
Fe3O4(Magnetite)

LLNL
Fe[2+], Fe[3+],
Fe(OH)2(aq),
Fe(OH)2[+],
Fe(OH)3(aq),
Fe(OH)3[-],
Fe(OH)4[-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[+],
FeOH[2+],
Fe(OH)2(ppd),
Fe(OH)3(ppd),
FeO(c)
Goethite,
Hematite,
Magnetite, Wustite

HATCHES
Fe[2+], Fe[3+],
Fe(OH)[+],
Fe(OH)2(aq),
Fe(OH)2[+],
Fe(OH)3(aq),
Fe(OH)3[-],
Fe(OH)4[-],
Fe(OH)4[2-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[2+], Fe(OH)2,
Fe(OH)3, FeO(c),
Goethite,
Hematite,
Magnetite, Wustite

101

JNC-TDB
Fe[2+], Fe[3+],
FeOH[2+],
Fe(OH)2[+],
Fe(OH)3(aq),
FeOH4[-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[+],
Fe(OH)2(aq),
Fe(OH)3[-],
Fe(OH)3(a)
Hematite,
Magnetite,
Goethite

Fe (SUPCRT/FLASK-AQ)

Fe (FACT/FACTSAGE)
1.2

1.0

1.2

1.0

Fe[3+]

Fe[3+] FeOH[2+]

FeOH[2+]
0.8

0.8

0.6

0.6

FeO[+]

Fe2O3(s)
0.4

Eh(V)

Eh(V)

0.4
Fe2O3(s)

0.2

Fe[2+]

Fe[2+]

0.0

0.0

-0.2

-0.2

-0.4

FeO2[-]

0.2

-0.4

FeOH[+]

FeOH[+]

Fe3O4(s)
-0.6

HFeO2[-]

-0.6
HFeO2[-]
Fe(s)

-0.8
1

-0.8

pH

11

13

Fe (LLNL/GWB)

pH

11

13

1.2

1.0

Fe[3+]FeOH[2+]

Fe[3+]
FeOH[2+]

Fe(OH)2[+]

0.8

0.8

0.6

0.6
Hematite

Hematite
0.4

Eh(V)

0.4

Eh(V)

Fe (JNC-TDB/GWB)

1.2

1.0

Fe(OH)4[-]
Fe[2+]

0.2

FeOH4[-]
Fe[2+]

0.2

0.0

0.0

-0.2

-0.2
Magnetite

-0.4

-0.4

Magnetite

-0.6

Fe(OH)3[-]

FeOH[+]

FeO(c)

-0.8
1

pH

11

-0.6
FeOH3[-]

FeOH[+]
-0.8

13

Figure 47: Eh-pH diagrams of the system Fe-O-H (1).

102

pH

11

Fe = 1010 , 298.15K, 105 Pa.

13

1.2

Fe (HATCHES/FLASK-AQ)

1.0
Fe[3+]
FeOH[2+]
0.8

Fe(OH)2[+]

0.6

0.4

Eh(V)

Hematite

0.2
Fe[2+]

0.0

Fe(OH)4[-]

-0.2

Magnetite

-0.4

-0.6

Fe(OH)3[-]

-0.8
1

pH

11

13

Figure 48: Eh-pH diagrams of the system Fe-O-H (2).

103

Fe = 1010 , 298.15K, 105 Pa.

Table 29: List of Fr species

FACT

SUPCRT

LLNL

Fr[+]

104

JNC-TDB

Fr (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Fr (FACT/FACTSAGE)
1.2

NO DATA

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Fr (LLNL/GWB)

pH

11

13

11

13

Fr (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Fr[+]

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 49: Eh-pH diagrams of the system Fr-O-H.

105

pH

Fr = 1010 , 298.15K, 105 Pa.

Table 30: List of Ga species

FACT

SUPCRT

LLNL

Ga[3+], GaOH[2+],
Ga[3+], GaOH[2+],
Ga(OH)2[+], H2GaO3[- GaO[+], GaO2[-],
],Ga[2+], GaO3[3-], HGaO2(aq)
HGaO2[2-], Ga(s),
Ga2O3(s), Ga(OH)3(s)

106

JNC-TDB

Ga (FACT/FACTSAGE)

Ga (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
Ga[3+] GaOH[2+]

0.8

Ga2O3(s) H GaO [-]

2
3
0.8

GaO3[3-]

Ga(OH)2[+]

0.6

0.6
Ga[3+]
GaOH[2+]

0.4

Eh(V)

Eh(V)

0.4

HGaO2[2-]

0.2

GaO[+]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

HGaO2(aq)

0.2

GaO2[-]

-0.8
1

pH

11

13

Ga (LLNL/GWB)

pH

11

13

11

13

Ga (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 50: Eh-pH diagrams of the system Ga-O-H.

107

pH

Ga = 1010 , 298.15K, 105 Pa.

Table 31: List of Gd species

FACT
Gd[3+], Gd(s),
Gd(s2), Gd2O3(s)

SUPCRT

LLNL

Gd[3+], Gd[4+],
Gd[2+], GdOH[2+],
GdO[+], GdO2H(aq),
GdO2[-]

108

JNC-TDB

Gd (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Gd (FACT/FACTSAGE)
1.2

Gd2O3(s)

Gd[3+]

GdOH[2+]
Gd[3+]
GdO[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

GdO2H(aq)
GdO2[-]

-0.8

-0.8
1

pH

11

13

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

pH

11

13

11

13

Gd (JNC-TDB/GWB)

1.2

Eh(V)

Eh(V)

Gd (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 51: Eh-pH diagrams of the system Gd-O-H.

109

pH

Gd = 1010 , 298.15K, 105 Pa.

Table 32: List of Ge species

FACT

SUPCRT

LLNL

HGeO3[-], Ge(s),
GeO(s), GeO(s2),
GeO2(s), GeO2(s2)

110

JNC-TDB

Ge (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Ge (FACT/FACTSAGE)
1.2

HGeO3[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

Ge(s)

-0.8

-0.8
1

pH

11

13

Ge (LLNL/GWB)

pH

11

13

11

13

Ge (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

NO DATA

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 52: Eh-pH diagrams of the system Ge-O-H.

111

pH

Ge = 1010 , 298.15K, 105 Pa.

Table 33: List of Hf species

FACT
Hf(s), Hf(s2),
HfO2(s), HfO2(s2)

SUPCRT

LLNL

Hf[4+], HfOH[3+],
HfO[2+], HHfO2[+],
HfO2(aq), HHfO3[-]

112

JNC-TDB

Hf (FACT/FACTSAGE)

Hf (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

Hf[4+]
HfOH[+3]
HfO[2+]

0.4

Eh(V)

Eh(V)

0.4
NO AQUEOUS SPECIES DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

HfO2(aq)
HHfO3[-]

-0.8
1

pH

11

13

Hf (LLNL/GWB)

pH

11

13

11

13

Hf (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

HHfO2[-]

NO DATA

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 53: Eh-pH diagrams of the system Hf-O-H.

113

pH

Hf = 1010 , 298.15K, 105 Pa.

114

Table 34: List of Hg species

FACT
Hg[2+], Hg2[2+],
HgOH[+], HHgO2[-],
Hg(OH)2, Hg(aq),
HgO(s)

SUPCRT
Hg[2+], Hg2[2+],
HgOH[+], HHgO2[-],
HgO(aq),
Hg(Quicksilver)

LLNL
Hg[2+], Hg2[2+],
Quicksilver

HATCHES
Hg[2+],
Hg(OH)2(aq),
Hg(OH)3[-],
Hg2OH[3+],
Hg3(OH)3[3+],
HgOH[+], HgO,
Quicksilver

115

JNC-TDB

Hg (FACT/FACTSAGE)

Hg (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
Hg[2+]

Hg[2+]
0.8

0.8

0.6

0.6
Hg(OH)2(aq)

HgO(aq)

0.4

Eh(V)

Eh(V)

0.4

Hg2[2+]

0.2

0.2
Hg(s)

0.0

0.0

Hg(aq)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Hg (LLNL/GWB)

pH

11

13

11

13

Hg (JNC-TDB/GWB)

1.2

1.2

1.0

1.0
Hg[2+]

0.8

0.8

0.6

0.6
Hg2[2+]
0.4

Eh(V)

Eh(V)

0.4

0.2

0.0

0.2

NO DATA

0.0
Quicksilver

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 54: Eh-pH diagrams of the system Hg-O-H (1).

116

pH

Hg = 1010 , 298.15K, 105 Pa.

1.2

Hg (HATCHES/FLASK-AQ)

1.0

0.8

Hg[2+]

0.6
Hg(OH)2(aq)

Eh(V)

0.4

0.2

Quicksilver

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 55: Eh-pH diagrams of the system Hg-O-H (2).

117

Hg = 1010 , 298.15K, 105 Pa.

Table 35: List of Ho species

FACT
Ho[3+], Ho(s) ,
Ho(s2), Ho2O3(s),
Ho2O3(s2)

SUPCRT

LLNL

Ho[3+], Ho[4+],
Ho[2+], HoOH[2+],
HoO[+], HoO2H(aq),
HoO2[-]

118

JNC-TDB

Ho (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Ho[3+]

Eh(V)

Eh(V)

Ho (SUPCRT/FLASK-AQ)

1.2

0.2

Ho[3+]
HoOH[2+]

0.2

HoO[+]

Ho2O3(s)
0.0

HoO2H(aq)

0.0

Ho2[-]
-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Ho (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Ho (LLNL/GWB)

NO DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 56: Eh-pH diagrams of the system Ho-O-H.

119

pH

Ho = 1010 , 298.15K, 105 Pa.

120

Table 36: List of I species

FACT

SUPCRT

LLNL

I[-], I3[-], IO[-], I[-], I3[-], IO[-], I[-]

IO3[-], HIO(aq),
IO3[-], HIO(aq),
HIO3(aq), I2 (aq),
HIO3(aq), IO4[-]
H2OI[+], I2OH[-],
I2(s)

JNC-TDB
I[-], IO3[-],
HIO3(aq), I3[-],
IO[-], IO4[-],
I2O[2-], HIO(aq),
I2OH[-],I2(aq),
HI(aq), H2OI[-],
I2(s), I2(c), I(g),
I2(g), HI(g)

HATCHES
I[-], IO3[-],
H2IO[+], HI(aq),
HIO(aq), HIO3(aq),
I2(aq), I2O[2-],
I2OH[-], I3[-],
IO[-], IO4[-], I2
Remarks
JNC-TDB: I2(s) is originally given as I2 in the database file, but its detailed
description is not given. Then (s) is appended to I2 to avoid confusion with
I2(c).

121

I (FACT/FACTSAGE)
1.2

1.0

I (SUPCRT/FLASK-AQ)
1.2

HIO3(aq)

HIO3(aq)

H2OI[+]

1.0

I2OH[-]

IO3[-]

0.6

0.6

0.4

0.4
I[-]

0.2

IO3[-]

0.8

Eh(V)

Eh(V)

0.8

IO4[-]

HIO(aq)

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

I[-]

0.2

-0.8
1

pH

11

13

I (LLNL/GWB)

pH

11

13

I (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

HIO3(aq)
HIO(aq)
IO4[-]

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

I2(aq)

I[-]

0.2

IO3[-]

I[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

I2OH[-]

-0.8
1

pH

11

13

Figure 57: Eh-pH diagrams of the system I-O-H (1).

122

pH

11

I = 1010 , 298.15K, 105 Pa.

13

1.2

1.0

I (HATCHES/FLASK-AQ)
HIO3(aq)
HIO(aq)
H2IO[+]

IO4[-]

I2OH[-]
0.8
IO3[-]

0.6

Eh(V)

0.4

0.2
I[-]

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 58: Eh-pH diagrams of the system I-O-H (2).

123

I = 1010 , 298.15K, 105 Pa.

Table 37: List of In species

FACT
In[3+], InOH[2+],
In(OH)2[+], In[+],
In[2+], In(s),
In2O3(s), In2O3(s2)

SUPCRT

LLNL

In[3+], InOH[2+],
InO[+], HInO2(aq),
InO2[-]

124

JNC-TDB

In (FACT/FACTSAGE)

In (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
In[3+]
0.4

Eh(V)

Eh(V)

0.4
InOH[2+]
0.2

InO[+]
0.2
HInO2(aq)

In2O3(s)

In(OH)2[+]
0.0

0.0

-0.2

-0.2

-0.4

-0.4
In[+]

-0.6

-0.8
5

pH

11

13

In (LLNL/GWB)

pH

11

13

11

13

In (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

InO2[-]

-0.6

In(s)

-0.8

In[3+]

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 59: Eh-pH diagrams of the system In-O-H.

125

pH

In = 1010 , 298.15K, 105 Pa.

126

Table 38: List of K species

FACT
K[+], K(s), KH(s),
KO2(s), K2O(s),
K2O2(s), KOH(s),
KOH(s2)

SUPCRT
K[+], KOH(aq), K2O
(Potassium-oxide)

LLNL
K[+], KOH(aq)

HATCHES
K[+], KOH

127

JNC-TDB
K[+], K(c), K(g)

K (FACT/FACTSAGE)

K (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

KO2(s)
1.0

K[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

K (LLNL/GWB)

pH

11

13

11

13

K (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

K[+]

K[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

K[+]

-0.8
1

pH

11

13

Figure 60: Eh-pH diagrams of the system K-O-H (1).

128

pH

K = 1010 , 298.15K, 105 Pa.

1.2

K (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4
K[+]

0.2

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 61: Eh-pH diagrams of the system K-O-H (2).

129

K = 1010 , 298.15K, 105 Pa.

130

Table 39: List of La species

FACT
La[3+], La(s),
La(s2), La(s3),
LaH2(s), La2O3(s)

SUPCRT

LLNL

La[3+], La[2+],
LaOH[2+], LaO[+],
LaO2H(aq), LaO2[-]

HATCHES
La[3+], La2OH[5+],
La5(OH)9[6+],
LaOH[2+], La(OH)3

131

JNC-TDB

La (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

La (FACT/FACTSAGE)
1.2

La[3+]

0.2

0.0

La[3+]

0.2

LaOH[2+]

0.0
LaO[+]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

LaO2H(aq)

-0.8

-0.8
1

pH

11

13

La (LLNL/GWB)

pH

11

13

11

13

La (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

LaO2[-]

NO DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 62: Eh-pH diagrams of the system La-O-H (1).

132

pH

La = 1010 , 298.15K, 105 Pa.

La (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4
La[3+]
0.2
LaOH[2+]
0.0
La(OH)3(s)
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 63: Eh-pH diagrams of the system La-O-H (2).

133

La = 1010 , 298.15K, 105 Pa.

134

Table 40: List of Li species

FACT
Li[+], LiOH(aq),
Li(s), LiH(s),
Li2O(s), Li2O2(s),
LiOH(s)

SUPCRT
Li[+], LiOH(aq)

LLNL
Li[+], LiOH(aq)

HATCHES
Li[+]

135

JNC-TDB
Li[+]

Li (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
Li[+]

0.2

Eh(V)

Eh(V)

Li (FACT/FACTSAGE)
1.2

LiOH(aq)

Li[+]
0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Li (LLNL/GWB)

pH

11

13

11

13

Li (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

LiOH(aq)

Li[+]

0.0

0.2
Li[+]
0.0

LiOH(aq)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 64: Eh-pH diagrams of the system Li-O-H (1).

136

pH

Li = 1010 , 298.15K, 105 Pa.

Li (HACHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4

0.2

Li[+]

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 65: Eh-pH diagrams of the system Li-O-H (2).

137

Li = 1010 , 298.15K, 105 Pa.

Table 41: List of Lu species

FACT
Lu[3+], Lu(s),
Lu2O3(s)

SUPCRT

LLNL

Lu[3+], Lu[4+],
LuOH[2+], LuO[+],
LuO2H(aq), LuO2[-]

138

JNC-TDB

Lu (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Lu (FACT/FACTSAGE)
1.2

Lu2O3(s)

Lu[3+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

LuOH[2+]
LuO[+]
LuO2[-]

-0.8
1

pH

11

13

Lu (LLNL/GWB)

pH

11

13

11

13

Lu (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Lu[3+]

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 66: Eh-pH diagrams of the system Lu-O-H.

139

pH

Lu = 1010 , 298.15K, 105 Pa.

140

Table 42: List of Mg species

FACT
Mg[2+], MgOH[+],
Mg(s), MgH2(s),
MgO(s), Mg(OH)2(s)

SUPCRT
Mg[2+], MgOH[+],
MgO(Periclase),
Mg(OH)2(Brucite)

LLNL
Mg[2+], Mg2OH[3+],
Mg4(OH)4[4+],
MgOH[+],
Brucite

HATCHES
Mg[2+], MgOH[+],
Mg(OH)2

141

JNC-TDB
Mg[2+], MgOH[+],
Periclase

Mg (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
Mg[2+]

0.2

Eh(V)

Eh(V)

Mg (FACT/FACTSAGE)
1.2

MgOH[+]

0.0

Mg[2+]

0.2

0.0
MgOH[+]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

Mg (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Mg[2+]

MgOH[+]

Eh(V)

Eh(V)

Mg (LLNL/GWB)

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Mg[2+]

MgOH[+]

-0.8
1

pH

11

13

Figure 67: Eh-pH diagrams of the system Mg-O-H (1).

142

pH

11

Mg = 1010 , 298.15K, 105 Pa.

13

Mg (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4
Mg[2+]

0.2

0.0
MgOH[+]

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 68: Eh-pH diagrams of the system Mg-O-H (2).

143

Mg = 1010 , 298.15K, 105 Pa.

144

Table 43: List of Mn species

FACT
Mn[2+], Mn[3+],
MnO4[2-], MnO4[-],
MnOH[+], Mn(OH)3[], Mn(s), Mn(s2),
Mn(s3), Mn(s4),
MnO2(s), Mn2O3(s),
Mn3O4(s), Mn3O4(s2),
MnO(s)

SUPCRT
Mn[2+], Mn[3+],
MnO4[2-], MnO4[-],
MnOH[+], HMnO2[-],
MnO(aq), MnO2[2-],
MnO(Manganosite)

LLNL
Mn[2+], MnO4[-],
MnO4[2-],
Mn(OH)2(aq),
Mn(OH)3[-],
Mn(OH)4[2-],
Mn2(OH)3[+],
Mn2OH[3+], MnOH[+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)2(am),
Mn(OH)3(c),
Pyrolusite,
Todorokite

HATCHES
Mn[2+], Mn[3+],
MnO4[2-],
Mn(OH)2(aq),
Mn(OH)3[-],
Mn(OH)4[2-],
Mn2(OH)3[+],
Mn2OH[3+], MnO4[-],
MnOH[+], MnOH[2+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)2, Mn(OH)3,
Mn(OH)3(c), Mn3O4,
MnOOH, Pyrolusite,
Todorokite

145

JNC-TDB
Mn[2+], Mn[3+],
MnO4[2-], MnO4[-],
MnOH[+],
Mn(OH)3[-],
Birnesite,
Manganite,
Pyrolusite

Mn (FACT/FACTSAGE)

Mn (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
MnO4[-]

MnO4[-]
0.8

0.8

0.6

0.6
MnO2(s)

MnO4[2-]

MnO4[2-]

0.4
Mn2O3(s)

Mn[2+]

0.2

Eh(V)

Eh(V)

0.4

Mn3O4(s)
0.0

Mn[2+]

0.2

MnOH[+]
MnO(aq)

0.0

HMnO2[-]
-0.2

-0.2

MnOH[+]

MnO2[2-]
-0.4

-0.4
Mn(OH)3[-]

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Mn (LLNL/GWB)

pH

11

13

Mn (JNC-TDB/GWB)

1.2

1.2

1.0

1.0
MnO4[-]

MnO4[-]
0.8

0.8

0.6

Pyrolusite

0.6

Pyrolusite
MnO4[2-]

MnO4[2-]

0.4
Bixbyite

Mn[2+]

0.2

Eh(V)

Eh(V)

0.4

Hausmannite
0.0

Mn[2+]

0.2

Manganite
0.0

MnOH[+]

-0.2

-0.2
MnOH[+]

Mn(OH)2(aq)

-0.4

-0.4

Mn(OH)3[-]

-0.6

-0.8

MnOH3[-]

-0.6

-0.8
1

pH

11

13

Figure 69: Eh-pH diagrams of the system Mn-O-H (1).

146

pH

11

Mn = 1010 , 298.15K, 105 Pa.

13

1.2

Mn (HATCHES/FLASK-AQ)

1.0
MnO4[-]
0.8

0.6
MnO4[2-]
Pyrolusite

Eh(V)

0.4
Mn[2+]

Bixbyite

0.2

Mn3O4(s)
0.0

MnOH[+]
Mn(OH)2(aq)

-0.2

Mn(OH)3[-]
-0.4
Mn(OH)4[2-]
-0.6

-0.8
1

pH

11

13

Figure 70: Eh-pH diagrams of the system Mn-O-H (2).

147

Mn = 1010 , 298.15K, 105 Pa.

148

Table 44: List of Mo species

FACT
MoO4[2-], Mo(s),
MoO2(s), MoO3(s)

SUPCRT

LLNL

MoO4[2-], HMoO4[-]

HATCHES
MoO4[2-], Mo[3+],
MoO2[+], H2MoO4(aq),
HMoO4[-],
Mo7O21(OH)3[3-],
Mo7O22(OH)2[4-],
Mo7O23OH[5-],
Mo7O24[6-], MoO[3+],
MoO2[2+],
MoO2OH[+], H2MoO4,
Mo, MoO2, MoO3

149

JNC-TDB

Mo (FACT/FACTSAGE)

Mo (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

MoO3(s)

MoO4[2-]

0.2

0.0

MoO4[2-]

0.0
MoO2(s)

-0.2

-0.2

-0.4

-0.4
Mo(s)

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Mo (LLNL/GWB)

pH

11

13

11

13

Mo (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

HMoO4[-]

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 71: Eh-pH diagrams of the system Mo-O-H (1).

150

pH

Mo = 1010 , 298.15K, 105 Pa.

1.2

Mo (HATCHES/FLASK-AQ)
MoO2OH[+]

1.0

H2MoO4(aq)

0.8

0.6

Eh(V)

0.4
MoO2[+]

0.2
MoO4[2-]

0.0

-0.2
Mo[3+]
-0.4

-0.6

MoO2(s)

Mo(s)

-0.8
1

pH

11

13

Figure 72: Eh-pH diagrams of the system Mo-O-H (2).

151

Mo = 1010 , 298.15K, 105 Pa.

152

Table 45: List of N species

FACT
N2(aq), NH3(aq),
NH4[+], N2H5[+],
ONO[-], N2O2[2-],
NO3[-], HONO(aq),
N3[-], N2H4(aq),
HN3(aq), NH4N3(s),
N2O4(s), N2O5(s),
NH4NO3(s)

SUPCRT
N2(aq), NH3(aq),
NH4[+], N2H5[+],
NO2[-], N2O2[2-],
NO3[-], HNO2(aq),
HNO3(aq),
H2N2O2(aq), HN2O2[-],
N2H6[2+]

LLNL
NO3[-], N2(aq),
NH4[+],
NO2[-], HNO2(aq),
NH3(aq), N2(g)

HATCHES
NO3[-], N2(aq),
NH4[+], NO2[-],
HNO3(aq), NH3(aq),
NH4NO3(aq), NH4OH(aq)

153

JNC-TDB
NO3[-], NH3(aq),
NH4[+], NO2[-],
N2(aq), N(g),
N2(g), NH3(g)

N (FACT/FACTSAGE)

N (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
NO3[-]

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

0.8

0.2
N2(aq)

0.0

NO3[-]
N2(aq)

0.2

0.0

NH4[+]

NH4[+]
-0.2

-0.2

-0.4

-0.4
NH3(aq)

-0.6

-0.8

-0.8
1

pH

11

13

N (LLNL/GWB)

pH

11

13

N (JNC-TDB/GWB)

1.2

1.2

1.0

1.0
NO3[-]

0.8

0.6

0.6

0.4

0.4
N2(aq)

0.2

NO3[-]

0.8

Eh(V)

Eh(V)

NH3(aq)

-0.6

0.0

N2(aq)

0.2

0.0
NH4[+]

NH4[+]

-0.2

-0.2

-0.4

-0.4
NH3

-0.6

NH3(aq)

-0.6

-0.8

-0.8
1

pH

11

13

Figure 73: Eh-pH diagrams of the system N-O-H (1).

154

pH

11

N = 1010 , 298.15K, 105 Pa.

13

1.2

N (HATCHES/FLASK-AQ)

1.0
NO3[-]

0.8

0.6

Eh(V)

0.4

0.2

N2(aq)

0.0
NH4[+]
-0.2

-0.4
NH4OH(aq)

-0.6

-0.8
1

pH

11

13

Figure 74: Eh-pH diagrams of the system N-O-H (2).

155

N = 1010 , 298.15K, 105 Pa.

156

Table 46: List of Na species

FACT
Na[+], Na(s),
NaH(s), NaO2(s),
Na2O(s2), Na2O(s3),
Na2O2(s), Na2O2(s2),
NaOH(s), NaOH(s2),
Na2O(s)

SUPCRT
Na[+], NaOH(aq),
Na2O(Sodium-oxide)

LLNL
Na[+], NaOH(aq)

HATCHES
Na[+]

157

JNC-TDB
Na+, Na(c), Na(g)

Na (FACT/FACTSAGE)

Na (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

NaO2(s)

Na[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Na (LLNL/GWB)

pH

11

13

11

13

Na (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Na[+]

0.2

Na[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Na[+]

0.2

-0.8
1

pH

11

13

Figure 75: Eh-pH diagrams of the system Na-O-H (1).

158

pH

Na = 1010 , 298.15K, 105 Pa.

1.2

Na (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4

Na[+]

0.2

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 76: Eh-pH diagrams of the system Na-O-H (2).

159

Na = 1010 , 298.15K, 105 Pa.

160

Table 47: List of Nb species

FACT
NbO3[-],
Nb(OH)5(aq),
Nb(OH)4[+], Nb(s),
NbO(s), NbO2(s),
NbO2(s2), NbO2(s3),
Nb2O5(s)

SUPCRT

LLNL

NbO3[-], HNbO3(aq)

JNC-TDB
Nb(OH)5(aq),
Nb(OH)6[-], Nb2O5(s)

HATCHES
Nb(OH)5(aq),
Nb(OH)4[+],
Nb(OH)6[-],
Nb2O5(act)

161

Nb (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Nb(OH)5(aq)

Eh(V)

Eh(V)

Nb (FACT/FACTSAGE)
1.2

NbO3[-]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

HNbO3(aq)

NbO3[-]

-0.6

NbO2(s)
NbO(s)

-0.8

-0.8
1

pH

11

13

pH

11

13

Nb (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Nb (LLNL/GWB)

NO DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Nb(OH)5(aq)

Nb(OH)6[-]

-0.8
1

pH

11

13

Figure 77: Eh-pH diagrams of the system Nb-O-H (1).

162

pH

11

Nb = 1010 , 298.15K, 105 Pa.

13

1.2

Nb (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4
Nb(OH)5(aq)
0.2

0.0

Nb(OH)6[-]

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 78: Eh-pH diagrams of the system Nb-O-H (2).

163

Nb = 1010 , 298.15K, 105 Pa.

164

Table 48: List of Nd species

FACT
Nd[3+], Nd(s),
Nd(s2), NdH2(s),
Nd2O3(s), Nd2O3(s2)

SUPCRT

LLNL

JNC-TDB
Nd[3+]

Nd[3+], Nd[4+],
Nd[2+], NdOH[2+],
NdO[+], NdO2H(aq),
NdO2[-]

HATCHES
Nd[3+], Nd(OH)2[+],
Nd(OH)3(aq),
NdOH[2+], Nd(OH)3

165

Nd (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

0.8

0.6

0.6
Nd[3+]

0.2

Nd2O3(s)

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NdOH[2+]

NdO[+]
NdO2H(aq)
NdO2[-]

-0.8
1

pH

11

13

Nd (LLNL/GWB)

pH

11

13

11

13

Nd (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Nd[3+]

0.4

Eh(V)

0.4

Eh(V)

Nd (SUPCRT/FLASK-AQ)

1.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Nd[3+]

0.2

-0.8
1

pH

11

13

Figure 79: Eh-pH diagrams of the system Nd-O-H (1).

166

pH

Nd = 1010 , 298.15K, 105 Pa.

Nd (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
Nd[3+]

Eh(V)

0.4

0.2

Nd(OH)2[+]

0.0

Nd(OH)3(aq)

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 80: Eh-pH diagrams of the system Nd-O-H (2).

167

Nd = 1010 , 298.15K, 105 Pa.

168

Table 49: List of Ni species

FACT
Ni[2+], NiOH[+],
HNiO2[-], Ni2H(s),
NiOOH(s),
Ni(OH)2(s),
NiO2(H2O)(s),
Ni(s), NiO(s)

SUPCRT
Ni[2+], NiOH[+],
HNiO2[-], NiO(aq),
NiO2[2-],
Ni(Nickel),
NiO(Bunsenite)

LLNL
Ni[2+], Ni(OH)2,
Ni(OH)3[-],
Ni(OH)4[2-],
Ni2OH[3+],
Ni4(OH)4[4+],
NiOH[+],
Ni(OH)2(s), NiO(s)

HATCHES
Ni[2+], Ni(OH)[+],
Ni(OH)2(aq),
Ni(OH)3[-],
Ni2(OH)[3+],
Ni4(OH)4[4+],
Ni(OH)2, NiO

169

JNC-TDB
Ni[2+],
Ni(OH)2(aq),
Ni(OH)3[-],
NiOH[+],
Ni2(OH)[+],
Ni4(OH)[+],
Ni(OH)2(s), NiO(c)

Ni (FACT/FACTSAGE)

Ni (SUPCRT/FLASK-AQ)

1.2

1.2
NiO2(H2O)(s)

1.0

1.0

NiOOH(s)
0.8

0.8

0.6

0.6
NiOH[+]
HNiO2[-]

Ni[2+]

0.2

0.4

Eh(V)

Eh(V)

0.4

Ni[2+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

HNiO2[-]
NiO2[2-]

-0.6

-0.6
Ni(s)

Ni2H(s)

Ni(s)

-0.8

-0.8
1

pH

11

13

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
Ni[2+]

0.2

pH

11

13

Ni (JNC-TDB/GWB)

1.2

Eh(V)

Eh(V)

Ni (LLNL/GWB)

NiOH[+]
Ni(OH)2(aq)

0.0

Ni[2+]

0.2

Ni(OH)3[-]
Ni(OH)2(aq)

0.0

Ni(OH)3[-]
Ni(OH)4[2-]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 81: Eh-pH diagrams of the system Ni-O-H (1).

170

pH

11

Ni = 1010 , 298.15K, 105 Pa.

13

Ni (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4

Ni[2+]

0.2
Ni(OH)[+]
0.0

Ni(OH)2(aq)

-0.2

Ni(OH)3[-]

-0.4

-0.6

-0.8
1

pH

11

13

Figure 82: Eh-pH diagrams of the system Ni-O-H (2).

171

Ni = 1010 , 298.15K, 105 Pa.

172

Table 50: List of Np species

FACT

SUPCRT

LLNL

JNC-TDB

Np[4+], Np[3+], NpO Np[4+], Np[3+], NpO

[+],
NpO 2[+]
NpO2
OH(am), NpO2(OH)2[-]
2[2+], (NpO 2)2(OH)2
[2+], (NpO2)3(OH)5
NpO2[2+], N
[+], Np(OH)2[2+],
pOH[3+],
N
Np(OH)3[+], Np(OH)4 p(OH)4(s), NpO2(am),
(aq),
Np(O NpO2OH(am)
H)5[-], NpO2OH(aq),
NpO2OH[+], NpOH[2+],
NpOH[3+], Np(s),
Np(OH)4(s),
Np2O5(s), NpO2(s), N
pO2(OH)(am), NpO2(O
H)2(s)

Np(s), NpO2(s), NpO

3(H 2O)(s)

HATCHES

OECD-NEA

OECD-NEA update

Np[4+], Np[3+], NpO

2[+], NpO 2[2+], Np
(OH)2[+], Np(OH)3(a
q), Np(OH)4(aq), Np
(OH)4[-], Np2(OH)2[4
+], NpO22OH2[2+], Np
O23OH5[+], NpO2OH(a
q), NpO2OH[+], NpO2
OH2[-], NpOH[2+], N
pOH[3+], Np, Np(OH)
3, Np(OH) 4, Np 2O5, N
pO2, NpO2(am), NpO2
(OH)2, NpO2OH, NpO2O
H(am,aged), NpO2OH
(am,fresH), NpO3*H2
O(cr)

Np[4+], Np[3+], NpO

2[+], NpO 2[2+], NpO
H[2+], NpOH[3+], N
pO2OH(aq), NpO2OH
[+], NpO2(OH)2[-],
Np(OH)4(aq), (NpO2)2
(OH)2[2+], (NpO2)3(O
H)5[+], Np(c), NpO2
(am_hyd), NpO2(c),
Np2O5(c), NpO2OH(am_
aged), NpO2OH(am_fr
esh), NpO2(OH)2(c),
NpO3H2O(c)

Np[4+], Np[3+], NpO

2[+], NpO 2[2+], NpO
H[2+], NpOH[3+], N
p(OH)2[2+], NpO2OH
(aq), NpO2OH[+], Np
O2(OH)2[-], Np(OH)4
(aq), (NpO2)2(OH)2[2
+], (NpO2)3(OH)5[+],
Np(cr), NpO2(cr), N
p2O5(cr), NpO2(OH)2
(cr), NpO3H2O(cr)

173

Np (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Np (FACT/FACTSAGE)
1.2

NO AQUEOUS SPECIES DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Np (LLNL/GWB)

pH

11

13

1.2

NpO2OH[+] (NpO2)3(OH)5[+]
NpO2(OH)2(s)

1.0

1.0

NpO2[+]

0.8

Np (JNC-TDB/GWB)

1.2

0.8
NpO2OH(aq)

0.6

NpO2[+]

0.6

0.4

NpO2OH(aq)

0.4
Np[4+]

Eh(V)

Eh(V)

NO DATA

0.2

0.0

Np[4+]
0.2

NpOH[3+]
NpO2OH2[-]

0.0
NpO2(s)

-0.2

-0.2
Np(OH)5[-]

-0.4

-0.4

-0.6

NP(OH)4(aq)

Np[3+]

Np[3+]
-0.6

-0.8

-0.8
1

pH

11

13

Figure 83: Eh-pH diagrams of the system Np-O-H (1).

174

pH

11

Np = 1010 , 298.15K, 105 Pa.

13

Np (OECD-NEA/FLASK-AQ)
1.2

Np (HATCHES/FLASK-AQ)
NpO2[2+]

1.2

1.0

Np[4+]

NpO2[+]
NpO2OH(aq)
NpO2(OH)2[-]

0.6

NpO2[+]

0.4

NpO2OH(aq)
NpOH[3+]

NpO2OH2[-]

0.2
Np[3+]

Eh(V)

Eh(V)

NpO2(OH)2(c)

0.8

0.4

0.0

NpO2OH[+]

1.0

NpO2(OH)2(s)

0.8

0.6

NpO2[2+]

NpO2OH[+]

Np[4+]

NpO2(c)

0.2

0.0

-0.2

-0.2

NpO2(s)

Np[3+]
-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

Np (OECD-NEA update/FLASK-AQ)
1.2
NpO2OH[+]

NpO2[2+]
1.0

NpO2(OH)2(cr)

0.8

NpO2[+]

0.6

Eh(V)

0.4

NpO2OH(aq)

NpOH[3+]

NpO2(OH)[-]

Np(OH)2[2+]
0.2
NpO2(cr)

0.0

-0.2

-0.4

Np[3+]

-0.6

-0.8
1

pH

11

13

Figure 84: Eh-pH diagrams of the system Np-O-H (2).

175

Np = 1010 , 298.15K, 105 Pa.

13

Table 51: List of Os species

FACT

SUPCRT

LLNL

OsO4(aq), HOsO5[-],
H2OsO5[-], Os(s),
OsO2(s), OsO4(s),
OsO4(s2), Os(OH)4(s)

176

JNC-TDB

Os (FACT/FACTSAGE)

Os (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8
OsO4(aq)

0.6

0.6

0.4
HOsO5[-]

0.2

OsO2(s)

Eh(V)

Eh(V)

0.4

0.0

NO DATA

0.2

0.0
Os(s)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Os (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Os (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 85: Eh-pH diagrams of the system Os-O-H.

177

pH

Os = 1010 , 298.15K, 105 Pa.

178

Table 52: List of P species

FACT

SUPCRT

LLNL

PO4[3-], P2O7[4-],
HPO3[2-], H2PO3[-],
HPO4[2-], H2PO4[-],
H3PO4(aq), HP2O7[3], H2P2O7[2-],
H3P2O7[-],
H4P2O7(aq), PH3(aq),
PH4[+], P(s),
P(s2), P(s3),
P(s4), (P2O5)2(s),
H3PO4(s),
(H3PO4)2(H2O)(s)

PO4[3-], P2O7[4-],
HPO3[2-], HPO4[2-],
H2PO4[-], H3PO4(aq),
HP2O7[3-], H3P2O7[-],
H4P2O7(aq),H3PO2(aq),
H2PO2[-], H3PO3(aq),
H2P2O7[2-], H2PO3[-]

HPO4[2-], H2P2O7[2-],
H2PO4[-], H3P2O7[-]
H3PO4(aq),
H4P2O7(aq),
HP2O7[3-], P2O7[4-],
PO4[3-]

HATCHES
PO4[3-], H2PO4[-],
HPO4[2-], H2P2O7[2], H3P2O7[-],
H3PO4(aq),
H4P2O7(aq), HP2O7[3], P2O7[3-]

179

JNC-TDB
PO4[3-], P2O7[4-],
HPO4[2-], H2PO4[-],
H3PO4(aq), HP2O7[3], H2P2O7[2-],
H3P2O7[-],
H4P2O7(am), P(am)
P(c), P(g), P2(g),
P4(g)

P (FACT/FACTSAGE)

P (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
H3PO4(aq)
H4P2O7(aq)

0.4

0.2

Eh(V)

Eh(V)

0.4

H2PO4[-]

HPO4[2-]

0.2

HPO4[2-]

PO4[3-]

0.0

0.0

-0.2

-0.2
H2PO3[-]

-0.4

-0.6

-0.4

PO4[3-]

H3PO3(aq)
H2PO3[-]

-0.6

PH3(aq)

H3PO2(aq)

HPO3[2-]
-0.8
1

pH

11

13

P (LLNL/GWB)

HPO3[2-]

H2PO2[-]

-0.8

pH

11

13

P (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
H3PO4(aq)
0.4
H2PO4[-]

Eh(V)

Eh(V)

0.4
HPO4[2-]

0.2

0.2 H3PO4(aq)

H2PO4[-]

HPO4[2-]

PO4[3-]

PO4[3-]
0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8

P(s)
1

pH

11

13

Figure 86: Eh-pH diagrams of the system P-O-H (1).

180

pH

11

P = 1010 , 298.15K, 105 Pa.

13

P (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
H3PO4(aq)
0.4

Eh(V)

H2PO4[-]

0.2

HPO4[2-]
PO4[3-]

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 87: Eh-pH diagrams of the system P-O-H (2).

181

P = 1010 , 298.15K, 105 Pa.

182

Table 53: List of Pa species

FACT

SUPCRT

LLNL

JNC-TDB
Pa[4+],
PaO(OH)3(aq)
PaO(OH)2(aq),
PaOOH[2+],
Pa(OH)[3+],
Pa(OH)2[+],
Pa(OH)3[+],
PaO2(s),
Pa2O5(s)

HATCHES
Pa[4+], PaO2[+],
Pa(OH)[3+],
Pa(OH)2[2+],
Pa(OH)3[+],
Pa(OH)4(aq),
PaO(OH)[2+],
PaO2(OH)(aq),
Pa2O5, PaO2

183

Pa (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Pa (FACT/FACTSAGE)
1.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Pa (LLNL/GWB)

pH

11

13

Pa (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
PaOOH[2+]
PaO(OH)2(aq)

0.4

Eh(V)

Eh(V)

0.4
NO DATA

0.2

PaO(OH)3(aq)

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8

Pa(OH)[3+]
Pa(OH)2[2+]
Pa(OH)3[+]

pH

11

13

Figure 88: Eh-pH diagrams of the system Pa-O-H (1).

184

pH

11

Pa = 1010 , 298.15K, 105 Pa.

13

Pa (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
PaO2[+]

Eh(V)

0.4

0.2
PaO2(OH)(aq)

0.0

-0.2
Pa(OH)[3+]
-0.4
Pa(OH)2[2+]
-0.6

Pa(OH)4(aq)

-0.8
1

pH

11

13

Figure 89: Eh-pH diagrams of the system Pa-O-H (2).

185

Pa = 1010 , 298.15K, 105 Pa.

186

Table 54: List of Pb species

FACT
Pb[2+], PbOH[+],
HPbO2[-],
Pb3(OH)4[2+],
Pb4(OH)4[4+],
Pb6(OH)8[4+],
Pb(s), PbO(s2),
PbO2(s), Pb3O4(s),
Pb(OH)2(s),
(PbO)3(H2O)(s),
PbO(s)

SUPCRT
Pb[2+], PbOH[+],
HPbO2[-], PbO(aq),
PbO(Litharge)

LLNL
Pb[2+]

HATCHES
Pb[2+],
Pb(iv)[4+],
Pb(OH)[+],
Pb(OH)2(aq),
Pb(OH)3[+],
Pb(OH)3[-],
Pb(OH)4(aq),
Pb2(OH)[3+],
Pb3(OH)4[2+],
Pb6(OH)8[4+], Pb,
Pb(OH)2, Pb3O4, PbO,
PbO2

187

JNC-TDB
Pb[2+], PbOH[+],
Pb(OH)2(aq),
Pb(OH)3[-],
Pb2(OH)[+],
Pb4(OH)4[4+],
Pb3(OH)4[2+],
Pb3(OH)5[+]
Pb6(OH)8[4+], Pb(c)
PbO(red),
PbO(yellow)
Pb(OH)2(s),
PbO2(s),
Pb3O4(s)

Pb (FACT/FACTSAGE)

Pb (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

PbO2(s)

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

1.0

Pb[2+]

0.2

Pb[2+]

0.2

PbOH[+]

PbOH[+]
0.0

PbO(aq)

0.0
HPbO2[-]

HPbO2[-]

-0.2

-0.2

-0.4

-0.4
Pb(s)

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Pb (LLNL/GWB)

pH

11

13

Pb (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

PbO2(s)

Pb[2+]

0.2

Pb[2+]

0.2

PbOH[+]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

Pb(OH)2(aq)
Pb(OH)3[-]

Pb(c)
-0.8

-0.8
1

pH

11

13

Figure 90: Eh-pH diagrams of the system Pb-O-H (1).

188

pH

11

Pb = 1010 , 298.15K, 105 Pa.

13

1.2

Pb (HATCHES/FLASK-AQ)

1.0
Pb(OH)4(aq)

0.8

0.6

0.4

Eh(V)

Pb[2+]

0.2
Pb(OH)[+]
0.0
Pb(OH)2(aq)

-0.2

Pb(OH)3[-]

-0.4

-0.6
Pb(s)
-0.8
1

pH

11

13

Figure 91: Eh-pH diagrams of the system Pb-O-H (2).

189

Pb = 1010 , 298.15K, 105 Pa.

Table 55: List of Pd species

FACT
Pd[2+], PdO2(s),
Pd(s), PdO(s)

SUPCRT

LLNL

JNC-TDB
Pd[2+], Pd(c)

Pd[2+], PdOH[+],
PdO(aq),
Pd(Palladium),
PdO(s), Pd(OH)2(s)

190

Pd (FACT/FACTSAGE)

Pd (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

Pd[2+]
PdOH[+]

Pd[2+]
PdO2(s)

0.6

PdO(s)

0.2

0.0

PdO(aq)

0.4

Eh(V)

0.4

Eh(V)

0.6

0.2

0.0

Pd(s)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Pd(s)

-0.8
1

pH

11

13

Pd (LLNL/GWB)

pH

11

13

11

13

Pd (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Pd[2+]

NO DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Pd(c)

-0.8
1

pH

11

13

Figure 92: Eh-pH diagrams of the system Pd-O-H.

191

pH

Pd = 1010 , 298.15K, 105 Pa.

Table 56: List of Pm species

FACT

SUPCRT

LLNL

Pm[4+], Pm[3+],
Pm[2+]

192

JNC-TDB

1.2

Pm (FACT/FACTSAGE)

1.2

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.0

Eh(V)

1.0

NO DATA

0.2

Pm (SUPCRT/FLASK-AQ)

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Pm[3+]

-0.8
1

pH

11

13

pH

11

13

11

13

Pm (JNC-TDB/GWB)

Pm (LLNL/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 93: Eh-pH diagrams of the system Pm-O-H.

193

pH

Pm = 1010 , 298.15K, 105 Pa.

Table 57: List of Po species

FACT

SUPCRT

LLNL

JNC-TDB
Po[4+], Po(OH)4(s)

Po[2+], Po[4+],
Po(OH)2[4+], Po(s)

194

Po (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Po (FACT/FACTSAGE)
1.2

Po(OH)2[4+]

0.2

0.0

0.0

-0.2

-0.2
Po(s)

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

Po (JNC-TDB/GWB)

Po (LLNL/GWB)
1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Po(OH)4(s)

Po[4+]

0.2

-0.8
1

pH

11

13

Figure 94: Eh-pH diagrams of the system Po-O-H.

195

pH

11

Po = 1010 , 298.15K, 105 Pa.

13

Table 58: List of Pr species

FACT
Pr[3+], PrOH[2+],
Pr(OH)2[+], Pr(s),
Pr(s2), PrH2(s),
PrO2(s), Pr2O3(s),
Pr6O11(s), Pr7O12(s),
PrO3H3(s)

SUPCRT

LLNL

Pr[3+], PrOH[2+],
PrO[+], Pr[4+],
Pr[2+], PrO2H(aq),
PrO2[-]

196

JNC-TDB

Pr (FACT/FACTSAGE)

Pr (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

PrO2(s)

0.8

0.8

0.6

0.6

0.4

0.4
Pr[3+]

0.2

Eh(V)

Eh(V)

1.0

Pr(OH)2[+]

Pr[3+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

PrOH[2+]
PrO[+]
PrO2H(aq)

-0.8

-0.8
1

pH

11

13

Pr (LLNL/GWB)

pH

11

13

11

13

Pr (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

PrO2[-]

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 95: Eh-pH diagrams of the system Pr-O-H.

197

pH

Pr = 1010 , 298.15K, 105 Pa.

Table 59: List of Pt species

FACT
Pt[2+], Pt(s)

SUPCRT

LLNL

Pt[2+], PtOH[+],
PtO(aq),
Pt(Platinum)

198

JNC-TDB

Pt (FACT/FACTSAGE)

Pt (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

Pt[2+]

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

1.0

0.2

PtO(aq)

0.2
Pt(s)

Pt(s)
0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Pt (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Pt (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 96: Eh-pH diagrams of the system Pt-O-H.

199

pH

Pt = 1010 , 298.15K, 105 Pa.

200

Table 60: List of Pu species

FACT

SUPCRT

Pu[3+], Pu(s), Pu(s

2), Pu(s3), Pu(s4),
Pu(s5), Pu(s6), PuH
2(s), PuH3(s), PuO 2
(s), Pu2O3(s), Pu5O8
(s)

HATCHES

OECD-NEA

Pu[4+], Pu[3+], PuO Pu[4+], Pu[3+], PuO

2[+], PuO 2[2+], Pu
2[+], PuO 2[2+], PuO
(OH)[2+], Pu(OH)[3 H[2+], PuOH[3+], P
+], Pu(OH)2[+], Pu uO2OH[+], PuO2(OH)2
(aq), (PuO2)2(OH)2[2
(OH)2[2+], Pu(OH)3
(aq), Pu(OH)3[+], P +], Pu(c), PuO1.61(c
u(OH)4(aq), Pu(OH)4 _bcc), PuO2(c), PuO
[-], Pu2(OH)2[4+],
2(hyd_aged), Pu 2O3
Pu2(OH)2[6+], Pu2(OH) (c), PuO2OH(am), Pu
3[5+], Pu 2(OH) 4[4+], (OH)3(c), PuO2(OH)2H
Pu2(OH)5[3+], Pu3(OH) 2O(c)
5[4+], PuO 2(OH) 2[-],
(PuO2)2OH2[2+], (PuO
2)3OH5[+], PuO 2OH(a
q), PuO2OH[+], PuO2
OH2(aq), PuO2OH3[-],
Pu(OH)3, Pu(OH)4, P
u2O3, PuO2(OH)2*H2O
(c), PuO2, PuO2(a),
PuO2(OH)2, PuO2OH, P
u(OH)3(c)

LLNL

JNC-TDB

PuO2[2+], Pu[3+],
Pu[4+], PuO2[+],
(PuO2)2(OH)2[2+],
P
(PuO2)3(OH)5[+],
u(OH)2[2+], Pu(OH)3
[+],
Pu(OH)4(aq), Pu(OH)
PuO2OH
5[-],
(aq), PuO2OH[+],
PuOH[2+], PuOH[3+],
Pu(OH)3(a
q), Pu(OH)3(s),
Pu(OH)4(am), Pu(OH)
4(s), Pu2O3(c,beta),
PuO2(s), PuO2(OH)2
(s),
PuO2(OH)
2(c), PuO 2(c),
PuO2OH(am)

Pu[4+], Pu[3+], Pu
OH[2+], PuOH2[+], P
u(OH)3(aq), PuO2[+],
PuO2OH(aq), PuO2(O
H)2[-], PuO2[2+], P
uO2OH[+], PuO2(OH)2,
PuO2OH3[-], Pu(OH)4
(aq), PuOH[3+], Pu
(OH)3(am), Pu(OH)3
(c), PuO2(am), PuO2
OH(s)

OECD-NEA update
Pu[4+], Pu[3+], Pu
O2[+], PuO2[2+], Pu
OH[2+], PuOH[3+],
Pu(OH)2[2+], Pu(OH)
3[+], PuO 2OH(aq), P
uO2OH[+], PuO2(OH)2
(aq), Pu(OH)4(aq),
(PuO2)2(OH)2[2+], Pu
(cr), PuO1.61(bcc),
PuO2(cr), Pu2O3(cr),
Pu(OH)3(cr), PuO2(O
H)2H2O(cr)

201

Pu (FACT/FACTSAGE)

Pu (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Pu[3+]

Eh(V)

1.2

Eh(V)

1.2

0.2

PuO2(s)

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Pu (LLNL/GWB)

pH

11

13

Pu (JNC-TDB/GWB)

1.2

1.0

NO DATA

1.2
Pu[4+]

PuO2[2+]

PuO2[2+]
PuO2OH[+]

1.0

Pu[4+]

PuO2OH[+]

PuO2(OH)2(s)
0.8

PuO2(OH)2

0.8

PuO2(OH)3[-]

PuO2[+]

0.4

0.4

0.2

Pu[3+]

Eh(V)

0.6

Eh(V)

0.6

Pu[3+]

0.2

PuO2(s)

0.0

0.0

-0.2

-0.2

-0.4

-0.4

PuO2(am)

PuOH[2+]
-0.6

-0.6

Pu(OH)2[+]

PuOH[2+]
-0.8

Pu(OH)3(c)

-0.8
1

pH

11

13

Figure 97: Eh-pH diagrams of the system Pu-O-H (1).

202

pH

11

Pu = 1010 , 298.15K, 105 Pa.

13

1.2

Pu (OECD-NEA/FLASK-AQ)

Pu (HATCHES/FLASK-AQ)

1.2

PuO2OH[+]
1.0

PuO2[2+]

1.0

PuO2(OH)2(aq)

PuO2[+]

PuO2(OH)3[-]

0.8

0.6

PuO2(OH)2(aq)

PuO2[+]

0.8

0.6

0.4
PuO2(OH)2[-]

PuO2(s)

Eh(V)

Pu[3+]

Eh(V)

0.4

PuO2OH[+]

PuO2[2+]

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

Pu[3+]
PuO2(c)

-0.6
PuOH[2+]

Pu(OH)[2+]
-0.8

-0.8
1

pH

11

13

pH

11

Pu (OECD-NEA update/FLASK-AQ)
1.2
PuO2[2+]
1.0

PuO2OH[+]

Pu(OH)2[2+]
PuO2(OH)2(aq)

PuO2[+]

0.8

0.6

Eh(V)

0.4

0.2
Pu[3+]
PuO2(cr)

0.0

-0.2

-0.4

-0.6
PuOH[2+]
-0.8
1

pH

11

13

Figure 98: Eh-pH diagrams of the system Pu-O-H (2).

203

Pu = 1010 , 298.15K, 105 Pa.

13

204

Table 61: List of Ra species

FACT
Ra[2+], Ra(s)

SUPCRT

LLNL

Ra[2+]

JNC-TDB
Ra[2+], RaOH[+]

HATCHES
Ra[2+], RaOH[+],
Ra(c)

205

Ra (FACT/FACTSAGE)

Ra (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

Ra[2+]

0.2

Ra[2+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ra (LLNL/GWB)

pH

11

13

Ra (JCN-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

Ra[2+]

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Ra[2+]

RaOH[+]

-0.8
1

pH

11

13

Figure 99: Eh-pH diagrams of the system Ra-O-H (1).

206

pH

11

Ra = 1010 , 298.15K, 105 Pa.

13

Ra (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4
Ra[2+]

0.2

0.0
RaOH[+]
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 100: Eh-pH diagrams of the system Ra-O-H (2).

207

Ra = 1010 , 298.15K, 105 Pa.

Table 62: List of Rb species

FACT
Rb[+], Rb(s),
Rb2O(s), RbOH(s)

SUPCRT
Rb[+], RbOH(aq)

LLNL
Rb[+]

208

JNC-TDB

Rb (FACT/FACTSAGE)

Rb (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

Rb[+]

0.2

Rb[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Rb (LLNL/GWB)

pH

11

13

11

13

Rb (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

Rb[+]

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 101: Eh-pH diagrams of the system Rb-O-H.

209

pH

Rb = 1010 , 298.15K, 105 Pa.

Table 63: List of Re species

FACT
ReO4[-], Re[-],
Re[+], Re(s),
ReO2(s), ReO3(s),
Re2O7(s), HReO4(s)

SUPCRT

LLNL

ReO4[-]

210

JNC-TDB

Re (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

0.8

0.6

0.6
ReO4[-]

0.4

Eh(V)

0.4

Eh(V)

Re (SUPCRT/FLASK-AQ)

1.2

0.2
Re[+]

0.0

ReO4[-]

0.2

0.0

-0.2

-0.2

-0.4

-0.4
Re[-]

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Re (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Re (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 102: Eh-pH diagrams of the system Re-O-H.

211

pH

Re = 1010 , 298.15K, 105 Pa.

Table 64: List of Rh species

FACT
RhO(s), RhO2(s),
Rh(s), Rh2O(s),
Rh2O3(s)

SUPCRT

LLNL

Rh[3+], RhOH[+],
RhOH[2+], Rh[2+],
RhO(aq), RhO[+],
Rh(Rhodium),
Rh2O(s), Rh2O3(s)

212

JNC-TDB

Rh (FACT/FACTSAGE)

Rh (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

Rh[3+]

NO AQUEOUS SPECIES DATA

0.2

Rh2O3(s)
Rh[2+]

RhOH[+]
RhO(aq)

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

Rh(s)

-0.8
1

pH

11

13

Rh (LLNL/GWB)

pH

11

13

11

13

Rh (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

RhO[+]

0.2

0.0

-0.8

RhOH[2+]

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 103: Eh-pH diagrams of the system Rh-O-H.

213

pH

Rh = 1010 , 298.15K, 105 Pa.

214

Table 65: List of Ru species

FACT
RuO4[2-], RuO4[-],
RuO4(aq),
Ru(OH)2[2+],
RuO4(s), Ru(s),
RuO2(s)

SUPCRT
RuO4[2-], Ru[3+],
Ru[2+], RuOH[+],
RuOH[2+], RuO(aq),
RuO[+],
Ru(Ruthenium),
RuO2(s)

LLNL
Ru[3+],
Ru(OH)2[2+],
Ru[2+], RuO4(aq),
RuO4[-], RuO4[2-],
H2RuO5(aq),
HRuO5[-],
Ru(OH)2[+],
Ru4(OH)12[4+],
RuOH[2+],
Ru(OH)3*H2O(am),
Ru(c),
RuO2(s),
RuO2*2H2O(am),
RuO4(s), Ru(g),
RuO4(g)

HATCHES
Ru[3+],
Ru(OH)2[2+],
Ru[2+], RuO4[-],
RuO4[2-],
H2RuO5(aq), HRuO5[], Ru(OH)[2+],
Ru(OH)2[+],
Ru4(OH)12[4+],
Ru(c), Ru2O5,
RuO2(s), RuO2*2H2O,
RuO4(s), Ru(OH)3*H2O

215

JNC-TDB

Ru (FACT/FACTSAGE)

Ru (SUPCRT/FLASK-AQ)

1.2

1.2
RuO4(aq)

1.0

1.0
Ru(OH)2[2+]

RuO4[-]

0.8

0.8

0.6
RuO2(s)

Ru[3+]

0.2

0.0

RuO2(s)
RuO[+]

0.4

Eh(V)

0.4

Eh(V)

RuO4[2-]

0.6
RuO4[2-]

0.2

0.0
Ru(s)

Ru(s)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Ru (LLNL/GWB)

pH

11

13

11

13

Ru (JNC-TDB/GWB)

1.2

1.2
H2RuO5(aq)

HRuO5[-]

1.0

1.0

Ru(OH)2[2+]
0.8

0.8

RuO4[-]

0.6

0.6
Ru[3+]
0.4

Eh(V)

Eh(V)

RuO4[2-]

RuO2(s)

Ru(OH)2[+]

0.4

0.2

0.0

NO DATA

0.2

0.0
Ru(s)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 104: Eh-pH diagrams of the system Ru-O-H (1).

216

pH

Ru = 1010 , 298.15K, 105 Pa.

Ru (HATCHES/FLASK-AQ)
1.2
H2RuO5(aq)
1.0

HRuO5[-]

Ru(OH)2[2+]
RuO4[-]

0.8

0.6

RuO4[2-]

Ru[3+]
RuO2(s)

Ru(OH)2[+]

Eh(V)

0.4

0.2

0.0
Ru(c)
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 105: Eh-pH diagrams of the system Ru-O-H (2).

217

Ru = 1010 , 298.15K, 105 Pa.

218

Table 66: List of S species

FACT
S[2-], S2[2-],
S3[2-], S4[2-],
S5[2-], HS[-],
H2S(aq), SO2(aq),
SO3[2-], SO4[2-],
S2O3[2-], S2O4[2-],
S2O5[2-], S2O6[2-],
S2O8[2-], S3O6[2-],
S4O6[2-], S5O6[2-],
HSO3[-], HSO4[-],
HS2O4[-], H2S2O4
(aq), S(s), S(s2),
SO3(s)

SUPCRT

LLNL

SO4[2-], HS[-],
S2[2-], S3[2-],
S4[2-], S5[2-],
H2S(aq),
HS[-], H2S(aq),
H2SO4(aq), HSO4[-],
SO2(aq), SO3[2-],
S[2-], S2[2-],
SO4[2-], S2O3[2-],
S3[2-], S4[2-],
S2O4[2-], S2O5[2-],
S5[2-], S6[2-],
S2O6[2-], S2O8[2-],
Sulfur(rhmb),
S3O6[2-], S4O6[2-],
H2S(g), S2(g)
S5O6[2-], HSO3[-],
HSO4[-], HS2O4[-],
H2S2O4 (aq), HSO5[], HS2O3[-],
H2S2O3(aq), S(Sulfur)

HATCHES
SO4[2-], HS[-],
S2[2-], S3[2-],
S4[2-], S5[2-],
SO2(aq), H2S(aq),
H2S2O3(aq),
H2S2O4(aq),
H2SO3(aq), HS2O3[-],
HS2O4[-], HSO3[-],
HSO4[-], S[2-],
S2O3[2-], S2O4[2-],
S2O5[2-], S2O6[2-],
S2O8[2-], S3O6[2-],
S4O6[2-], S5O6[2-],
SO3[2-], S(c),
Sulfur-rhmb

219

JNC-TDB
SO4[2-], S[2-],
SO3[2-], S2O3[2-],
HS[-], H2S(aq),
HSO3[-], HS2O3[-],
H2SO3(aq), HSO4[-],
S(c), S(g), S2(g),
SO2(g), H2S(g)

S (FACT/FACTSAGE)

S (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

HSO4[-]

0.4

0.2

Eh(V)

Eh(V)

0.4

HSO4[-]

SO4[2-]

0.0

SO4[-]

0.2

0.0
H2S(aq)

H2S(aq)

-0.2

-0.2

-0.4

-0.4
HS[-]

HS[-]
-0.6

-0.6
S[2-]

-0.8

-0.8
1

pH

11

13

S (LLNL/GWB)

pH

11

13

11

13

S (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8
HSO4[-]

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

SO4[2-]

0.2

HSO4[-]

0.2

0.0

0.0

-0.2

-0.2

SO4[-]

H2S(aq)

-0.4

-0.4

H2S(aq)

HS[-]
-0.6

-0.6

HS[-]
S[2-]

-0.8

-0.8
1

pH

11

13

Figure 106: Eh-pH diagrams of the system S-O-H (1).

220

pH

S = 1010 , 298.15K, 105 Pa.

1.2

S (HATCHES/FLASK-AQ)

1.0

0.8

0.6

HSO4[-]

0.4

Eh(V)

SO4[2-]

0.2

0.0
H2S(aq)
-0.2

-0.4
HS[-]
-0.6
S[2-]
-0.8
1

pH

11

13

Figure 107: Eh-pH diagrams of the system S-O-H (2).

221

S = 1010 , 298.15K, 105 Pa.

222

Table 67: List of Sb species

FACT
SbO2[-], HSbO2(aq),
SbO[+], Sb(s),
SbO2(s), Sb2O3(s),
Sb2O3(s2), Sb2O4(s),
Sb2O5(s)

SUPCRT

LLNL

SbO2[-], HSbO2(aq)

JNC-TDB
Sb(OH)3(aq),
Sb(OH)5(aq)
Sb(OH)6[-],
Sb12(OH)64(aq)
Sb12(OH)65[5-],
Sb12(OH)66[6-],
Sb12(OH)67[7-],
Sb[3+],
SbOH[2+],
Sb(OH)2[+]
Sb(OH)4[-],
Sb2(OH)6(s)
Sb(c),
Valentinite,
Sb2O5(s)

HATCHES
Sb(OH)3(aq),
Sb[3+], Sb(OH)2[+],
Sb(OH)4[-], Sb2O3

223

Sb (FACT/FACTSAGE)

Sb (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6
Sb2O4(s)

0.4

Eh(V)

0.4

Eh(V)

0.6

Sb2O5(s)

SbO[+]
0.2

0.0

HSbO2(aq)

0.2

0.0

SbO2[-]

HSbO2(aq)
-0.2

-0.2

-0.4

SbO2[-]

Sb(s)
-0.6

-0.4

-0.6

-0.8

-0.8
1

pH

11

13

Sb (LLNL/GWB)

pH

11

13

Sb (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Sb(OH)5(aq)

0.2

Eh(V)

Eh(V)

Sb(OH)6[-]

NO DATA

Sb(OH)2[+]
0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

Sb(OH)3(aq)

-0.8

Sb(c)

Sb(OH)4[-]

-0.8
1

pH

11

13

Figure 108: Eh-pH diagrams of the system Sb-O-H (1).

224

pH

11

Sb = 1010 , 298.15K, 105 Pa.

13

Sb (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Sb[3+]

Eh(V)

0.4
Sb(OH)3(aq)

0.2

0.0
Sb(OH)4[-]
-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 109: Eh-pH diagrams of the system Sb-O-H (2).

225

Sb = 1010 , 298.15K, 105 Pa.

Table 68: List of Sc species

FACT

SUPCRT

LLNL

Sc[3+], ScOH[2+],
Sc[3+], ScOH[2+],
ScO[+], HScO2(aq),
Sc(s), Sc(s2),
Sc2O3(s), Sc(OH)3(s) ScO2[-]

226

JNC-TDB

Sc (FACT/FACTSAGE)

Sc (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Sc[3+]

ScOH[2+]

Eh(V)

Eh(V)

Sc[3+]

Sc2O3(s)

HScO2(aq)

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8
1

pH

11

13

Sc (LLNL/GWB)

pH

11

13

11

13

Sc (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

ScO2[-]

0.2

0.0

-0.8

ScO[+]

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

0.2

-0.8
1

pH

11

13

Figure 110: Eh-pH diagrams of the system Sc-O-H.

227

pH

Sc = 1010 , 298.15K, 105 Pa.

228

Table 69: List of Se species

FACT
HSe[-], SeO3[2-],
SeO4[2-], HSeO3[-],
H2SeO3(aq), HSeO4[], Se[2-],
H2Se(aq), Se(s),
SeO2(s), SeO3(s),
Se2O5(s)

SUPCRT

LLNL

HSe[-], SeO3[2-],
SeO3[2-], Se[2-],
SeO4[2-], HSeO3[-], SeO4[2-], H2Se(aq),
H2SeO3(aq), HSeO4[-] H2SeO3(aq), HSe[-],
HSeO3[-], HSeO4[-],
Se(black),
Se2O5(s), SeO2(s),
SeO3(s)

HATCHES
SeO4[2-], Se[2-],
SeO3[2-], H2Se(aq),
H2SeO3(aq), HSe[-],
HSeO3[-], HSeO4[-],
Se, Se2O5, SeO2,
SeO3

229

JNC-TDB
SeO4[2-], Se[2-],
HSe[-], H2Se(aq),
SeO3[2-], HSeO3[-],
H2SeO3(aq), HSeO4[], Se(s), SeO2(s),
Se2O5(s), SeO3(s)

Se (FACT/FACTSAGE)

Se (SUPCRT/FLASK-AQ)

1.2

1.2
HSeO4[-]

HSeO4[-]

1.0

0.8

1.0

0.8

H2SeO3(aq)

0.6
HSeO3[-]

H2SeO3(aq)

0.4

Eh(V)

0.4

Eh(V)

0.6

SeO4[2-]

0.2
Se(s)
0.0

SeO4[2-]

HSeO3[-]

0.2

0.0

SeO3[2-]

SeO3[2-]

HSe[-]
-0.2

-0.4

-0.2
HSe[-]

H2Se(aq)

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Se (LLNL/GWB)

pH

11

13

1.2
HSeO4[-]

HSeO4[-]
1.0

1.0

0.8

0.8
H2SeO3(aq)

H2SeO3(aq)
0.6

0.6

SeO4[2-]

SeO4[2-]

HSeO3[-]

HSeO3[-]

0.4

Eh(V)

0.4

Eh(V)

Se (JNC-TDB/GWB)

1.2

0.2
Se(black)
0.0

0.2
Se(s)
0.0

SeO3[2-]

SeO3[2-]

-0.2

-0.2
HSe[-]

-0.4

H2Se(aq)

-0.4

-0.6

H2Se(aq)

HSe[-]

-0.6

-0.8

-0.8
1

pH

11

13

Figure 111: Eh-pH diagrams of the system Se-O-H (1).

230

pH

11

Se = 1010 , 298.15K, 105 Pa.

13

1.2

Se (HATCHES/FLASK-AQ)
HSeO4[-]

1.0

0.8
H2SeO3(aq)
0.6

SeO4[2-]
HSeO3[-]

Eh(V)

0.4

0.2
Se(s)
0.0

SeO3[2-]

H2Se(aq)

-0.2
HSe[-]
-0.4

-0.6

-0.8
1

pH

11

13

Figure 112: Eh-pH diagrams of the system Se-O-H (2).

231

Se = 1010 , 298.15K, 105 Pa.

232

Table 70: List of Si species

FACT

SUPCRT

H4SiO4(aq),
HSi(OH)6[-],
H2SiO3(aq), Si(s),
Si2H5(s), H2SiO3(s),
H4SiO4(s),
H2Si2O5(s),
H6Si2O7(s),
SiO2(s), SiO2(s2),
SiO2(s3), SiO2(s4),
SiO2(s5), SiO2(s6),
SiO2(s7), SiO2(s8)

SiO2(aq), HSiO3[-],
SiO2(Amorpyoussilica),
SiO2(Chalcedony),
SiO2(Cristobalite,
alpha),
SiO2(Cristobalite,
beta),
SiO2(Coesite),
SiO2(Cristobalite),
SiO2(Quartz)

LLNL
SiO2(aq), H2SiO4[2], H3SiO4[-],
H4(H2SiO4)4[4-],
H6(H2SiO4)4[2-],
Amrph_silica,
Chalcedony,
Cristobalite,
Quartz,
Tridymite

JNC-TDB
H4SiO4(aq),
SiO2(OH)[2-],
SiO(OH)3[-],
Si2O3(OH)4[2-],
Si2O2(OH)5[-],
Si3O6(OH)3[3-],
Si3O5(OH)5[3-],
Si4O8(OH)4[4-],
Si4O7(OH)5[3-],
Si4O3(OH)13[3-],
SiO2(s,Sil_gel),
H2SiO3(s,
Sil_glass),
Chalcedony,
Quartz, HSiO2(s,
Silica_H),
Sili(am), Si(c),
SiO2(qua), Si(g)

HATCHES
H4SiO4(aq),
H2SiO4[2-],
H3Si3O9[3-], H3SiO4[], H4Si2O7[2-],
H4Si4O12[4-],
H5Si2O7[-],
H5Si3O10[3-],
H5Si4O12[3-],
Amrph.silica,
Chalcedony,
Cristobalite,
Crist.beta, Quartz
Remarks
JNC-TDB: SiO2(qua) is not Quartz in the database file, its log10K's are
different from those of Quartz, but detailed description of SiO2(qua) is not
given.

233

Si (FACT/FACTSAGE)

Si (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4
H4SiO4(aq)

Eh(V)

Eh(V)

0.4

0.2

SiO2(aq)

0.2

HSi(OH)6[-]
0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

HSiO3[-]

Si2H6(s)
-0.8

-0.8
1

pH

11

13

Si (LLNL/GWB)

pH

11

13

Si (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
SiO2(aq)

Eh(V)

Eh(V)

0.2

H4SiO4

0.2
SiO(OH)3[-]

H3SiO4[-]
0.0

0.0

H2SiO4[2-]

SiO2(OH)2[2-]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Silica_H

-0.8
1

pH

11

13

Figure 113: Eh-pH diagrams of the system Si-O-H (1).

234

pH

11

Si = 1010 , 298.15K, 105 Pa.

13

1.2

Si (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Eh(V)

0.4
H4SiO4(aq)

0.2

0.0

H3SiO4[-]

-0.2
H2SiO4[2-]
-0.4

-0.6

-0.8
1

pH

11

13

Figure 114: Eh-pH diagrams of the system Si-O-H (2).

235

Si = 1010 , 298.15K, 105 Pa.

236

Table 71: List of Sm species

FACT
Sm[2+], Sm[3+],
Sm(s), Sm(s2),
Sm2O3(s), Sm2O3(s2)

SUPCRT

LLNL

JNC-TDB
Sm[3+], SmOH[2+],
Sm(OH)2[+],
Sm(OH)3(aq),
Sm(OH)3(am),
Sm(OH)3(c)

Sm[2+], Sm[3+],
Sm[4+], SmOH[2+],
SmO[+], SmO2H(aq),
SmO2[-]

HATCHES
Sm[3+], Sm(OH)2[+],
Sm(OH)3(aq),
SmOH[2+], Sm(OH)3

237

Sm (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Sm[3+]

Sm2O3(s)

Eh(V)

Eh(V)

Sm (FACT/FACTSAGE)
1.2

Sm[3+]

0.2
SmOH[2+]

0.0

0.0
SmO[+]

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Sm (LLNL/GWB)

pH

11

13

Sm (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

SmO2[-]

NO DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Sm[3+]

Sm(OH)2[+] Sm(OH)3(c)
SmOH[2+]

-0.8
1

pH

11

13

Figure 115: Eh-pH diagrams of the system Sm-O-H (1).

238

pH

11

Sm = 1010 , 298.15K, 105 Pa.

13

1.2

Sm (HATCHES/FLASK-AQ)

1.0

0.8

0.6

0.4

Eh(V)

Sm[3+]

0.2
SmOH[2+]
0.0
Sm(OH)3(aq)

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 116: Eh-pH diagrams of the system Sm-O-H (2).

239

Sm = 1010 , 298.15K, 105 Pa.

240

Table 72: List of Sn species

FACT
Sn[2+], SnOH[+],
SnO(OH)[+], Sn(s2),
Sn(s), SnO(s),
SnO2(s)

SUPCRT
Sn[2+], SnOH[+],
SnO(aq), HSnO2[-],
Sn(Native tin),
SnO(Romarchite),
SnO2(Cassiterite)

LLNL

JNC-TDB

Sn[4+], Sn[2+],
Sn(OH)2(aq),
Sn(OH)2[2+],
Sn(OH)3[+]
Sn(OH)3[-],
Sn(OH)4(aq),
SnOH[+], SnOH[3+],
Sn(OH)2(s), SnO(s),
SnO2(s)

Sn(OH)4(aq),
SnOH[+],
Sn(OH)2(aq),
Sn(OH)3[-],
Sn3(OH)4[2+],
Sn[2+]
Sn(OH)5[-],
Sn(OH)6[-], Sn[4+],
Sn(c), Sn(OH)2(s),
SnO(c), SnO2(am)
SnO2(cassiterite)

HATCHES
Sn[2+], Sn[4+],
HSnO2[-],
Sn(OH)[+],
Sn(OH)2(aq),
Sn(OH)2[2+],
Sn(OH)3[+],
Sn(OH)3[-],
Sn(OH)4(aq),
Sn(OH)5[-],
Sn(OH)6[2-],
Sn2(OH)2[2+],
Sn3(OH)4[2+],
SnOH[3+],
H2Sn(OH)6, Sn(OH)2,
Sn(OH)4, Sn(w),
SnO, SnO2(am),
SnO2(c), SnO2(pptd)

241

Sn (FACT/FACTSAGE)

Sn (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6
SnO(OH)[+]

Eh(V)

0.4

Eh(V)

0.4

0.2

SnO2(s)

0.2

SnO2(s)

0.0

0.0

-0.2 Sn[2+]

-0.2
SnOH[+]

-0.4

Sn[2+]
SnOH[+]

-0.4

SnO(aq)
-0.6

-0.6

Sn(s)

Sn(s)
-0.8

HSnO2[-]

-0.8
1

pH

11

13

Sn (LLNL/GWB)

pH

11

13

Sn (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

Sn[4+]

Sn(OH)4(aq)

0.4

Eh(V)

Eh(V)

Sn(OH)4(aq)

0.2

Sn(OH)5[-]

0.2

0.0

0.0

-0.2

-0.2

Sn(OH)6[2-]

Sn[2+]
-0.4

SnOH[+]

-0.4
Sn[2+]
SnOH[+]

-0.6

Sn(OH)2(aq)

-0.6

Sn(OH)2(aq)
-0.8
1

pH

Sn(c)
Sn(OH)3[-]
9
11

-0.8
13

Figure 117: Eh-pH diagrams of the system Sn-O-H (1).

242

pH

Sn(OH)[-]
11

Sn = 1010 , 298.15K, 105 Pa.

13

1.2

Sn (HATCHES/FLASK-AQ)

1.0

0.8

0.6
Sn(OH)2[++]

Eh(V)

0.4

Sn(OH)3[+]
Sn(OH)4(aq)

0.2

0.0

Sn(OH)5[-]

-0.2
Sn[2+]
Sn(OH)[+]

-0.4

-0.6

Sn(OH)2(aq)

Sn(w)

HSnO2[-]

-0.8
1

pH

11

13

Figure 118: Eh-pH diagrams of the system Sn-O-H (2).

243

Sn = 1010 , 298.15K, 105 Pa.

244

Table 73: List of Sr species

FACT
Sr[2+], SrOH[+],
Sr(s), Sr(s2),
SrH2(s), SrO(s),
SrO2(s), Sr(OH)2(s)

SUPCRT
Sr[2+], SrOH[+]

LLNL
Sr[2+], SrOH[+],
Sr(OH)2(c), SrO(c)

HATCHES
Sr[2+],
Sr(OH)2(aq),
SrOH[+], Sr(OH)2,
SrO(c)

245

JNC-TDB
Sr[2+], SrOH[+],
Sr(OH)2(aq),
Sr(OH)2(s), Sr(c),
SrO(c)

Sr (FACT/FACTSAGE)

Sr (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Sr[2+]

SrOH[+]

Eh(V)

Eh(V)

SrO2(s)

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

SrOH[+]

-0.8
1

pH

11

13

Sr (LLNL/GWB)

pH

11

13

Sr (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Sr[2+]

SrOH[+]

Eh(V)

Eh(V)

Sr[2+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Sr[2+]

SrOH[+]

-0.8
1

pH

11

13

Figure 119: Eh-pH diagrams of the system Sr-O-H (1).

246

pH

11

Sr = 1010 , 298.15K, 105 Pa.

13

Sr (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Eh(V)

0.4

0.2

Sr[2+]

0.0

SrOH[+]

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 120: Eh-pH diagrams of the system Sr-O-H (2).

247

Sr = 1010 , 298.15K, 105 Pa.

Table 74: List of Tb species

FACT
Tb[3+], Tb(s),
Tb(s2), TbO2(s),
Tb2O3(s), Tb6O11(s),
Tb7O12(s)

SUPCRT

LLNL

Tb[3+], Tb[4+],
Tb[2+], TbOH[2+],
TbO[+], TbO2H(aq),
TbO2[-]

248

JNC-TDB

Tb (FACT/FACTSAGE)

Tb (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
TbO2(s)

0.8

0.8

0.6

0.6

0.4

0.4
Tb6O11(s)

Tb[3+]

Eh(V)

Eh(V)

Tb[3+]

0.2
Tb7O12(s)

0.0

TbOH[2+]
0.2
TbO[+]
0.0

-0.2

TbO2H(aq)
TbO2[-]

-0.2
Tb2O3(s)

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Tb (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Tb (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 121: Eh-pH diagrams of the system Tb-O-H.

249

pH

Tb = 1010 , 298.15K, 105 Pa.

250

Table 75: List of Tc species

FACT

SUPCRT

Tc(s), TcO2(s), TcO TcO4[-]

3(s), Tc2O7(s)

HATCHES

OECD-NEA

TcO[2+], Tc[3+], T TcO4[-], TcO4[2-],

cO4[-], TcO(OH)[+], TcO4[3-], TcO(OH)
TcO(OH)2(aq), TcO(O [+], TcO(OH)2(aq),
H)3[-], HTcO4(s), T TcO(OH)3[-], Tc(c),
c(c), Tc(OH)2, Tc(O TcO2(c), Tc2O7(c), T
H)3, Tc2O7, Tc2O7*H2O, cO2*1.6H2O(s), Tc2O7
Tc3O4, Tc4O7, TcO2am, H2O(s)
TcO21*6H2O, TcO3, T
cOH

LLNL

JNC-TDB

TcO4[-], Tc[3+],
TcO[2+], TcO4[2-],
TcO4[3-], TcO(OH)2
(aq),
TcOOH
[+], [TcO(OH)2]2(a
q),
HTcO4(s), Tc(OH)2(s)
Tc(OH)3(s), T
c(c)
Tc2O7(s), Tc3O4(s)
Tc4O7(s), TcO2*2H2O
(am)
TcO3(s), TcOH(s)

TcO[2+], TcO4[2-],
TcO4[-], TcO(OH)[+],
TcO(OH)2(aq), TcO(O
H)3[-], Tc(c), TcO2
(c), TcO216H2(s), Tc2
O7(c), Tc2O7H2O(s),
Tc(g), TcO(g), Tc2O
7(g)

OECD-NEA update
TcO4[-], TcO[2+], T
cO4[2-], TcO(OH)[+],
TcO(OH)2(aq), TcO
(OH)3[-], Tc(cr), T
cO2(cr), Tc2O7(cr),
TcO2*1.6H2O(s), Tc2O
7H2O(s)

Remarks
JNC-TDB: Given reaction of TcO216H2 in the database file suggests its formula as
TcO3.6H3.2.

251

Tc (FACT/FACTSAGE)

Tc (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO AQUEOUS SPECIES DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Tc (LLNL/GWB)

pH

11

13

Tc (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

TcO4[-]

0.2

TcO[2+]

0.6

TcOOH[+]
0.4

TcO4[-]

Tc3O4(s)

Eh(V)

Eh(V)

0.4

0.2

0.2

0.0

TcO4[-]

TcO[2+]
TcO(OH)[+]

0.0

-0.2

TcO(OH)2(aq)

-0.2

TcOH(s)

-0.4

-0.4
Tc(c)
Tc(s)

-0.6

TcOOH3[-]

-0.6

-0.8

-0.8
1

pH

11

13

Figure 122: Eh-pH diagrams of the system Tc-O-H (1).

252

pH

11

Tc = 1010 , 298.15K, 105 Pa.

13

1.2

Tc (OECD-NEA/FLASK-AQ)

Tc (HATCHES/FLASK-AQ)

1.2

1.0

1.0

0.8

0.8

0.6

0.6
TcO[2+]

TcO(OH)[+]

TcO(OH)[+]
TcO4[-]

0.2

TcO4[-]

0.4

Eh(V)

Eh(V)

0.4

0.2

Tc3O4(s)

0.0

0.0

TcO2(c)

Tc4O7(s)
-0.2

-0.2

TcOH

-0.4

Tc(cr)

-0.4
TcO(OH)3[-]
Tc(c)

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

Tc (OECD-NEA update/FLASK-AQ)
1.2

1.0

0.8

0.6
TcO4[-]

Eh(V)

0.4
TcO[2+]

0.2
TcO2(cr)

0.0

-0.2

-0.4

TcO(OH)3[-]
Tc(cr)

-0.6

-0.8
1

pH

11

13

Figure 123: Eh-pH diagrams of the system Tc-O-H (2).

253

Tc = 1010 , 298.15K, 105 Pa.

13

Table 76: List of Te species

FACT

SUPCRT

LLNL

TeO3[2-],
Te(OH)3[+], Te(s),
TeO2(s), H2TeO4(s)

254

JNC-TDB

Te (FACT/FACTSAGE)

Te (SUPCRT/FLASK-AQ)

1.2

1.2
H2TeO4(s)

1.0

0.8

Te(OH)3[+]

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

0.8

1.0

TeO3[2-]

0.2

0.0

NO DATA

0.2

0.0
Te(s)

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

pH

11

13

11

13

Te (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

Eh(V)

Eh(V)

Te (LLNL/GWB)

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

NO DATA

-0.8
1

pH

11

13

Figure 124: Eh-pH diagrams of the system Te-O-H.

255

pH

Te = 1010 , 298.15K, 105 Pa.

256

Table 77: List of Th species

FACT
Th[4+], Th(s),
Th(s2), ThH2(s),
ThO2(s)

SUPCRT
Th[4+]

LLNL
Th[4+],
Th(OH)2[2+],
Th(OH)3[+],
Th(OH)4(aq),
Th2(OH)2[6+],
Th4(OH)8[8+],
Th6(OH)15[9+],
ThOH[3+]
Th(OH)4(c),
ThO2(s),
Thorianite

HATCHES
Th[4+],
Th(OH)[3+],
Th(OH)2[2+],
Th(OH)3[+],
Th(OH)4(aq),
Th2(OH)2[6+],
Th4(OH)8[8+],
Th(OH)4, ThO2,ThO2(c)

257

JNC-TDB
Th[4+],
Th(OH)4(aq),
ThO2(am), ThO2(c)

Th (FACT/FACTSAGE)
1.2

1.0

1.0

0.8

0.8

0.6

0.6
Th[4+]

0.4

Eh(V)

0.4

Eh(V)

Th (SUPCRT/FLASK-AQ)

1.2

ThO2(s)
0.2

0.2
Th[4+]

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

0.2

pH

11

13

11

13

Th (JNC-TDB/GWB)

1.2

Th[4+]

Eh(V)

Eh(V)

Th (LLNL/GWB)

Thorianite

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Th[4+]

ThO2(c)

-0.8
1

pH

11

13

Figure 125: Eh-pH diagrams of the system Th-O-H (1).

258

pH

Th = 1010 , 298.15K, 105 Pa.

1.2

Th (HATCHES/FLASK-AQ)

1.0

0.8

0.6

Th[4+]

Eh(V)

0.4

0.2

ThO2(c)

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 126: Eh-pH diagrams of the system Th-O-H (2).

259

Th = 1010 , 298.15K, 105 Pa.

Table 78: List of Tl species

FACT
Tl[+], Tl[3+],
TlOH(aq),
TlOH[2+],
Tl(OH)2[+], Tl(s),
Tl(s2), Tl2O(s),
Tl2O3(s), Tl2O4(s),
TlOH(s), Tl(OH)3(s)

SUPCRT

LLNL

JNC-TDB
Tl[+]

Tl[+], Tl[3+],
TlOH(aq),
TlOH[2+], TlO[+],
HTlO2(aq), TlO2[-]

260

Tl (FACT/FACTSAGE)

Tl (SUPCRT/FLAKS-AQ)

1.2

1.2

1.0

1.0
Tl2O4(s)

0.6

0.6

0.4

0.4

0.2

Tl[+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

TlOH(aq)

-0.8
1

pH

11

13

Tl (LLNL/GWB)

pH

11

13

11

13

Tl (JNC-TDB/GWB)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

Eh(V)

TlO2[-]

0.8

Eh(V)

Eh(V)

0.8

HTlO2(aq)

NO DATA

0.2

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Tl[+]

-0.8
1

pH

11

13

Figure 127: Eh-pH diagrams of the system Tl-O-H.

261

pH

Tl = 1010 , 298.15K, 105 Pa.

Table 79: List of Tm species

FACT
Tm[3+], Tm(s),
Tm2O3(s), Tm2O3(s2),
Tm2O3(s3)

SUPCRT

LLNL

Tm[3+], Tm[4+],
Tm[2+], TmOH[2+],
TmO[+], TmO2H(aq),
TmO2[-]

262

JNC-TDB

Tm (FACT/FACTSAGE)

Tm (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Tm[3+]

0.2

Tm[3+]

Eh(V)

1.2

Eh(V)

1.2

TmOH[2+]

0.2

Tm2O3(s)

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

TmO[+]
TmO2H(aq)

TmO2[-]

-0.8
1

pH

11

13

Tm (LLNL/GWB)

pH

11

13

11

13

Tm (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 128: Eh-pH diagrams of the system Tm-O-H.

263

pH

Tm = 1010 , 298.15K, 105 Pa.

264

Table 80: List of U species

FACT
U[3+], U[4+], UO2
[+], UO2[2+], UOH[3
+], HO3U[+], H3O3U
[+], H5O5U[-], H2O2U
[2+], H2O6U2[2+], H5
O11U3[+], H7O13U3[-],
U(s), U(s2), U(s3),
UH3(s), UO3(s), U3O8
(s), U4O9(s), UO3(H2
O)(s), UO3(H2O)2(s),
UO2(s)

SUPCRT

LLNL

JNC-TDB

U[4+], U[3+], UO2[+] U[4+], U[3+], UO2

U[3+], U[4+], UO2
[+], UO2[2+], UOH[3
UO2
UO2[2+], [+],
[2+], UO2(OH)3(aq),
(UO2)2(OH)2[2+],
+], UO2OH[+], HUO2
UO2(OH)4(aq), (UO2)2
[+], HUO3[-], UOH[2 (UO2)3(OH)4[2+],
OH(aq), (UO2)2(OH)2
+], UO[+], HUO2(aq), (UO2)3(OH)5[+],
UO[2+], UO2(aq), U (UO2)3(OH)7[-],(UO2)4 [2+], (UO2)3(OH)4[2
+], (UO2)3(OH)5[+],
O2OH(aq), UO3[-], U (OH)7[+], U(OH)2[2
U(OH)3
(UO2)3(OH)7[-], (UO2)
O3(aq), HUO4[-], UO4 +],
[2-], UO2(Uranitite) [+], U(OH)4(aq), U 4(OH)7[+], UO2OH[+],
(OH)5[-], U6(OH)15[9 UO2(OH)2(aq), UOH[3
+], UO2OH[+], UOH[3 +], U(OH)4(aq),
+], Gummite, Schoep UO2(am), UO3(alpha),
UO3(beta),
ite, U(c,alph), U3O
UO3(gamma), UO3.0.9H,
8(c,alph), U4O9(c),
UO2
UO2(OH)2(c,bet), UO2 UO3.2H2O,
(am)
UO3(c, (OH)2, U(c), UO2(c)
gamma), Uraninite
UO2.25(b), UO2.25(c),
UO2.3333, UO2.6667, UH3
(beta), U(g), UO(g),
UO2(g), UO3(g)

HATCHES

OECD-NEA

OECD-NEA update

U[4+], UO2[+], UO2

[2+], U(OH)[3+], U
(OH)4(aq), U6(OH)15
[9+], Ul(OH)2(aq),
Ul(OH)3[-], Ul(OH)4
[2-], Ul2(OH)2[2+],
Ul2 OH[3+], Ul3(OH)4
[2+], Ul3(OH)5[+],
Ul3 (O H)7[-], Ul4(OH)
7[+], UlOH[+], Gumm
ite, Schoepite, U
(c,alph), U3O8, U4O9,
UO2(am), UO2(c), U
O2(OH)2, UO2OH, UO3,
UO3*2H2O, Uraninite

U[4+], U[3+], UO2

[+], UO2[2+], UOH[3
+], UO2OH[+], U(OH)
4(aq), UO2(OH) 3[-],
UO2(OH)4[2-], (UO2)2
OH[3+], (UO2)2(OH)2
[2+], (UO2)3(OH)4[2
+], (UO2)3(OH)5[+],
(UO2)3(OH)7[-], (UO
2)4(OH)7[+], U(c),
UO2(c), UO2.25(c), UO
2.25(beta), UO2.3333(be
ta), UO2.6667(c), UO3
(alpha), UO3(beta),
UO3(gamma), UH3(bet
a), UO3*0.9H2O(alph
a), UO2(OH)2(beta),
UO3*2H2O(c)

U[4+], U[3+], UO2

[+], UO2[2+], UOH[3
+], UO2OH[+], UO2(O
H)2(aq), U(OH)4(aq),
UO2(OH)3[-], UO2(OH)
4[2-], (UO 2)2OH[3+],
(UO2)2(OH)2[2+], (UO
2)3(OH) 4[2+], (UO 2)3
(OH)5[+], (UO2)3(OH)
7[-], (UO2)4(OH) 7[+],
U(cr), UO2(cr), UO
2.25(beta), UO2.25(cr),
UO2.3333(beta), UO2.66
67(cr), UO3(alpha),
UO3(beta), UO3(gamm
a), UH3(beta), UO3*
0.9H2O(alpa), UO2(O
H)2(beta), UO3*2H2O
(cr)

Rmarks
HATCHES: Ul stands for UO2.
JNC-TDB: Given reaction of UO3.0.9H in the database file suggests its formula as
UO3H.
Given reaction of UO3.2H2O in the database file suggests its formula as UO3*2H2O.
UO2.25(b) may be UO2.25(beta)?

265

U (FACT/FACTSAGE)

U (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8
UO2[2+]

UO2[2+]

0.6

0.6
UO3(aq)

0.4

0.4
HUO4[-]

Eh(V)

Eh(V)

H7O13U3[-]

0.2

0.2
UO4[2-]
UOH[-3]

0.0

0.0

UO2(aq)

UO2[+]
-0.2

-0.2
U[4+]

-0.4

UOH[3+]

-0.4
H5O5U[-]
UO2(s)

-0.6
U[3+]
-0.8

-0.8
1

pH

11

13

UO2(s)
1

U (LLNL/GWB)

pH

1.2

1.0

1.0

0.8

0.8
UO2[2+]

13

UO2[2+]

UO2OH[+]

0.6

0.4

Eh(V)

Eh(V)

UO2(OH)2(aq)

0.4

(UO2)3(OH)7[-]

0.2

UO2(OH)3[-]

0.2

UO2[+]

U[4+]

0.0

0.0

U4O9(s)
U[4+]

-0.2
UOH[3+]

-0.4

Uraninite
U(OH)5[-]

-0.6

UO2(OH)4[2-]

UO2(cr)

-0.2

-0.4

11

U (JNC-TDB/GWB)

1.2

0.6

HUO3[-]

-0.6

UOH[3+]

-0.6
U[3+]

U[3+]
-0.8

-0.8
1

pH

11

13

Figure 129: Eh-pH diagrams of the system U-O-H (1).

266

pH

11

U = 1010 , 298.15K, 105 Pa.

13

U (OECD-NEA/FLASK-AQ)

U (HATCHES/FLASK-AQ)
1.2

1.2

1.0

1.0

0.8

0.8
UO2[2+]
UO2[2+]

0.6

0.6
UO2OH[+]
UO2(OH)4(aq)

0.4

Eh(V)

Eh(V)

0.4

UO2(OH)3[-]

0.2

0.0

UO2(OH)3[-]

0.2

U[4+]
U(OH)[3+]

UO2(OH)4[2-]

0.0

U[4+]
UOH[3+]
UO2(OH)4[2-]

-0.2

-0.2

U(OH)4(aq)

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8

U(OH)4(aq)

U[3+]
1

pH

11

13

pH

11

U (OECD-NEA update/FLASK-AQ)
1.2

1.0

0.8

0.6
UO2(OH)2(aq)

UO2[2+]
0.4

Eh(V)

UO2OH[+]

0.2

0.0

UO2(OH)3[-]

U[4+]
UOH[3+]
UO2.25(cr)

UO2(OH)4[2-]

-0.2
UO2(cr)
-0.4

-0.6
U[3+]
-0.8
1

pH

11

13

Figure 130: Eh-pH diagrams of the system U-O-H (2).

267

U = 1010 , 298.15K, 105 Pa.

13

268

Table 81: List of V species

FACT

SUPCRT

LLNL

VO[2+], VO2[+],
VO4[3-], HVO4[2-],
VO3[-], VO4[-],
V2O7[4-],
VOH2O2[3+],
HVO4(aq), H2VO4[+],
HV2O7[3-], H3V2O7[-],
HV10O28[5-],
H2V10O28[4-], V(s),
VO(s), VO2(s),
VO2(s2), V2O3(s),
V2O4(s), V2O4(s2),
V2O5(s), V3O5(s),
V4O7(s)

VO[2+], VO2[+],
VO4[3-], HVO4[2-],
V[3+], V[2+],
H3VO4(aq), H2VO4[-],
VO[+], VOH[+],
VOH[2+], VOOH[+]

V[3+], VO[2+],
VO4[3-],
(VO)2(OH)2[2+],
(VO)2(OH)5[-],
V(OH)2[+],
V2(OH)2[4+],
VO(OH)3(aq),
VO2(OH)2[-], VO2[+],
VO3OH[2-], VOH[2+],
VOOH[+], V2O3(c),
V2O4(c), V2O5(c),
V3O5(c), V4O7(c)

HATCHES
VO[2+], V[3+],
VO2[+], VO4[3-],
V2(OH)2[4+],
VO(OH)[+],
VO(OH)3(aq),
VO)2(OH)2[2+],
VO2(OH)2[-],
VO3(OH)[2-],
VOH[2+], V(OH)3,
V2O3(c), V2O4(c),
V2O5(c), V3O5(c),
V4O7(c), VO(OH)2

269

JNC-TDB

V (FACT/FACTSAGE)

V (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0
VO2[+]

0.8

VO2[+]
H3VO4(aq)

0.8
VO4[-]

0.6

H2VO4[-]

0.6
VO[2+]

0.2

VO3[-]

VO[2+]

VO4[3-]

0.2

0.0

0.0

VOOH[+]

V[3+]
VOH[2+]

HVO4[2-]
V3O5(s)

-0.2

HVO4[2-]

Eh(V)

0.4

Eh(V)

0.4

-0.2
VO[+]

-0.4

-0.4

VO4[3-]
V2O3(s)

-0.6

V[2+]

-0.6

VO(s)
-0.8

VOH[+]

-0.8
1

pH

11

13

V (LLNL/GWB)

pH

11

13

11

13

V (JNC-TDB/GWB)

1.2

1.2

1.0

VO2[+]
VO(OH)3(aq)

0.8

0.8

VO2(OH)2[-]

0.6

0.4

0.6

VO[2+]

0.4

Eh(V)

VO3OH[2-]

0.2

VO4[3-]

Eh(V)

1.0

0.2

0.0

0.0

-0.2

-0.2
V[3+]

-0.4

(VO)2(OH)5[-]

VOH[2+]

NO DATA

-0.4

V(OH)2[+]
-0.6

-0.6
V2O3(s)

-0.8
1

pH

-0.8
11

13

Figure 131: Eh-pH diagrams of the system V-O-H (1).

270

pH

V = 1010 , 298.15K, 105 Pa.

1.2

1.0

V (HATCHES/FLASK-AQ)

VO2[+]

0.8

VO(OH)3(aq)

0.6
VO2(OH)2[-]
0.4

Eh(V)

VO[2+]

0.2
V[3+]

VO3(OH)[2-]

VO(OH)[+]

0.0
VOH[2+]
-0.2
V2O3(c)

-0.4

-0.6

-0.8
1

pH

11

13

Figure 132: Eh-pH diagrams of the system V-O-H (2).

271

V = 1010 , 298.15K, 105 Pa.

Table 82: List of W species

FACT

SUPCRT

LLNL

WO4[2-], W(s),
WO4[2-], HWO4[-]
WO2(s), WO3(s),
WO3(s2), O2W(OH)2(s)

272

JNC-TDB

W (FACT/FACTSAGE)

W (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4
O2W(OH)2(s)

Eh(V)

Eh(V)

0.4

0.2

HWO4[-]

WO4[2-]

0.2

0.0

0.0
WO4[2-]

-0.2

WO2(s)

-0.2

-0.4

-0.4
W(s)

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

W (LLNL/GWB)

pH

11

13

11

13

W (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 133: Eh-pH diagrams of the system W-O-H.

273

pH

W = 1010 , 298.15K, 105 Pa.

Table 83: List of Y species

FACT
Y[3+], YOH[2+],
Y2(OH)2[4+], Y(s),
Y(s2), YH2(s),
YH3(s), Y2O3(s),
Y2O3(s2), YO3H3(s)

SUPCRT

LLNL

Y[3+], YOH[2+],
YO[+], HYO2(aq),
YO2[-]

274

JNC-TDB

Y (FACT/FACTSAGE)

Y (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

Eh(V)

0.4

Eh(V)

0.4

Y[3+]

Y[3+]

0.2

YOH[2+]

0.2
YO[+]

Y(OH)[2+]
0.0

YO3H3(s)

-0.2

0.0

HYO2(aq)

-0.2
YO2[-]

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Y (LLNL/GWB)

pH

11

13

11

13

Y (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 134: Eh-pH diagrams of the system Y-O-H.

275

pH

Y = 1010 , 298.15K, 105 Pa.

Table 84: List of Yb species

FACT
Yb[2+], Yb[3+],
Yb(s), Yb(s2),
Yb2O3(s), Yb2O3(s2),
Yb2O3(s3)

SUPCRT

LLNL

Yb[2+], Yb[3+],
Yb[4+], YbOH[2+],
YbO[+], YbO2H(aq),
YbO2[-]

276

JNC-TDB

Yb (FACT/FACTSAGE)

Yb (SUPCRT/FLASK-AQ)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
Yb[3+]

0.2

Yb[3+]

Eh(V)

1.2

Eh(V)

1.2

YbOH[2+]

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

YbO2H(aq)
YbO2[-]

-0.8

-0.8
1

pH

11

13

Yb (LLNL/GWB)

pH

11

13

11

13

Yb (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 135: Eh-pH diagrams of the system Yb-O-H.

277

pH

Yb = 1010 , 298.15K, 105 Pa.

278

Table 85: List of Zn species

FACT

SUPCRT

Zn[2+], ZnO2[2-],
Zn[2+], ZnO2[2-],
ZnOH[+], HZnO2[-], ZnOH[+], HZnO2[-],
Zn(OH)2(aq), ZnO(s), ZnO(aq),
Zn(s), Zn(OH)2(s), ZnO(Zincite)
Zn(OH)2(s2),
Zn(OH)2(s3)

LLNL
Zn[2+]

HATCHES
Zn[2+],
Zn(OH)2(aq),
Zn(OH)3[-],
Zn(OH)4[2-],
Zn2(OH)6[2-],
Zn2OH[3+], ZnO2[2], ZnOH[+],Zincite,
Zn(OH)2

279

JNC-TDB

Zn (FACT/FACTSAGE)

Zn (SUPCRT/FLASK-AQ)

1.2

1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Zn[2+]

Eh(V)

Eh(V)

Zn[2+]

0.2

0.2

Zn(OH)2(aq)

0.0

ZnOH[+]

0.0
HZnO2[-]

HZnO2[-]

-0.2

-0.2
ZnO2[2-]

-0.4

-0.4

ZnO2[2-]

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Zn (LLNL/GWB)

pH

11

13

11

13

Zn (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

Zn[2+]

0.2

NO DATA

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Figure 136: Eh-pH diagrams of the system Zn-O-H (1).

280

pH

Zn = 1010 , 298.15K, 105 Pa.

Zn (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4

Eh(V)

Zn[2+]

0.2

Zn(OH)2(aq)

0.0
Zn(OH)3[-]
-0.2
Zn(OH)4[2-]
-0.4

-0.6

-0.8
1

pH

11

13

Figure 137: Eh-pH diagrams of the system Zn-O-H (2).

281

Zn = 1010 , 298.15K, 105 Pa.

282

Table 86: List of Zr species

FACT
ZrO[2+], Zr(s),
Zr(s2), ZrH2(s),
ZrO2(s), ZrO2(s2),
ZrO2(s3)

SUPCRT

LLNL

JNC-TDB
Zr(OH)4(aq),
Zr(OH)5[-], ZrO2(am)

ZrO[2+], Zr[4+],
ZrOH[3+], HZrO2[+],
ZrO2(aq), HZrO3[-]

HATCHES
Zr[4+],
Zr(OH)[3+],
Zr(OH)4(aq),
Zr(OH)5[-],
Zr3(OH)4[8+],
Zr4(OH)8[8+],
ZrO2(am), ZrO2(c)

283

Zr (SUPCRT/FLASK-AQ)
1.2

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4
ZrO[2+]

0.2

ZrOH[3+]

Eh(V)

Eh(V)

Zr (FACT/FACTSAGE)
1.2

ZrO[2+]

0.2

ZrO2(s)

0.0

HZrO2[+]
ZrO2(aq)

0.0

HZrO3[-]
-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

-0.8
1

pH

11

13

Zr (LLNL/GWB)

pH

11

13

Zr (JNC-TDB/GWB)

1.0

1.0

0.8

0.8

0.6

0.6

0.4

0.4

Eh(V)

1.2

Eh(V)

1.2

NO DATA

0.2

Zr(OH)4(aq)

0.2

0.0

0.0

-0.2

-0.2

-0.4

-0.4

-0.6

-0.6

-0.8

Zr(OH)5[-]

-0.8
1

pH

11

13

Figure 138: Eh-pH diagrams of the system Zr-O-H (1).

284

pH

11

Zr = 1010 , 298.15K, 105 Pa.

13

1.2

Zr (HATCHES/FLASK-AQ)

1.0

0.8

0.6
Zr(OH)[3+]

Eh(V)

0.4

0.2
ZrO2(c)

0.0

-0.2

-0.4

-0.6

-0.8
1

pH

11

13

Figure 139: Eh-pH diagrams of the system Zr-O-H (2).

285

Zr = 1010 , 298.15K, 105 Pa.