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EpH calculates and plots isothermal EpH (Pourbaix) diagrams. EpH accesses only compound databases and treats the aqueous phase as an ideal solution.
Table of Contents Section 1 Section 2 Section 3 Section 4 Section 5 Section 6 Section 7 Section 8 Section 9 Table of Contents Opening the EpH module Preparing a calculation for a simple metal-water system Executing the calculation and generating a diagram Output options to obtain numerical results A metal-water-gas system: Ti-O-H-F Two metals and water: Cu-As-O-H Three metals and water: Fe-Cr-Cu-O-H Loading another database
EpH 1
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EpH 2
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When you click the Next >> button the pure substances databases are automatically scanned to find all the compounds and henrian solutes formed from the elements. When you make changes in the Elements frame it is necessary to click the Next >> button to refresh the system.
EpH 3.1
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Constants: T = 298.15 K.
For a diagram with a non metallic element other than H and O (Ti-H-O-F for example), it is necessary to specify an additional thermodynamic variable, Z.
EpH 3.2
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The concentration of ions provides the standard Pourbaix diagram used in corrosion application.
EpH 3.3
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Select Compound Data or double-click on the species to view its compound data. You can select A Activity or double-click in the A/P/M column to change the activity (partial pressure or molality) of a species. EpH 3.4
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11 aqueous species and 4 solids species were selected from the FACT compound database containing Cu, O and/or H.
Here, only the FACT compound database is included. See section 9 for inclusion or exclusion of a database. EpH 3.5
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EpH 4.1
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Cu-H2O, 298.15 K -6
m = 1 10
E(volts)
CuO2 Cu 2O(s)
2-
Cu(s)
-2
10
12
14
16
pH
EpH 4.2
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EpH 4.3
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Cu-H2O, 298.15 K -6
m = 1 10
.1625
.1624 .1623
Cu
.1622
2+
Cu2O(s)
.1621
E(volts)
Cu
Cu(s)
pH
EpH 5.1
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1 Select detailed point in the Calculate frame to open a Point Calculation dialog box.
EpH 5.2
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Cu2+ is the stable species and its activity must be equal to the molality m specified for the aqueous species (here 1 10-6) the activities of the other Cu-bearing species are less than 1.0 for the solids and than m = 1 10-6 in our case for the other aqueous species. The further the field of a species is from the specified coordinate the lower its activity.
EpH 5.3
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3 To Calculate an isobar, Check Isobar and enter a value (here, 0.05 atm). Note: to activate the Pressure frame, select gaseous species in the Species frame.
5 Select the type of calculation and press Calculate. Note: For diagram clarity, we remove all solid titanium oxides TixOy with x > 1 and y > 2. EpH 6.1
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Ti-F-H2O, 298.15 K
TiF4(s)
1.00 0.75 0.50
E(volts)
TiO2(s)
TiF3(s)
-0.50 -0.75 -1.00 -1.25 -1.50 -2 -1 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
TiH2(s)
pH
EpH 6.2
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EpH 7.1
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Note that the all liquid (non-aqueous) base metal species are suppressed. EpH 7.2
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Cu-As-H2O, 298.15 K
0 < As/(Cu+As) < 0.25, m = 1
Cu + H3AsO4(aq)
2+
Cu + Cu3(AsO4)2(s) Cu(OH)2(s)+Cu3(AsO4)2(s)
2+
Cu +AsO
2+
Cu(OH)2(s)+HAsO4
2+
2-
Cu(OH)2(s)+AsO4
3-
E(volts)
Cu2O(s)+AsO4 Cu(s)+HAsO4
2-
3-
Cu(s)+Cu3As(s)
Cu(s)+AsO4
3-
-1.2 If the Cu/As proportion (R ratio) is -1.4 changed, those species coexisting with the double oxide -1.6 may change. The -1.8 actual molar proportion of compounds in -2 0 2 each domain depends on the value of R.
Cu(s)+AsH3(g)
10
12
14
16
pH
EpH 7.3
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Note the 4 coexisting species at each invariant point which is consistent with the Gibbs Phase Rule.
EpH 7.4
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EpH 8.1
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43
0.6 0.4
70+ 51+
0.2
44
E(volts)
51 51
62+ 61+
54
62+48+41
12
14
16
pH
EpH 8.2
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EpH 9.1
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Concentrated aqueous solutions (for example: FACT, OLI Solutions) are not accessible to EpH. EpH 9.2
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