Article

Cite This: J. Phys. Chem. C XXXX, XXX, XXX−XXX pubs.acs.org/JPCC

High CO2 Sensitivity and Reversibility on Nitrogen-Containing

Polymer by Remarkable CO2 Adsorption on Nitrogen Sites
Sharif Md Khan,† Hiroki Kitayama,† Yasuhiro Yamada,‡ Syun Gohda,§ Hironobu Ono,§
Daichi Umeda,‡ Kouki Abe,‡ Kenji Hata,∥ and Tomonori Ohba*,†
†
Graduate School of Science and ‡Graduate School of Engineering, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan
§
Nippon Shokubai Co., Ltd., 5-8 Nishiotabi, Suita, Osaka, 564-0034, Japan
∥
National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi Tsukuba, Ibaraki 305-8565, Japan
*
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S Supporting Information
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ABSTRACT: CO2 removal and sensing, especially by amine groups, are necessary to prevent
global warming. However, understanding the dynamic mechanism of CO2 capture on nitrogen
sites remains challenging. We fabricated a nitrogen-doped polymer and compared the
mechanism of CO2 adsorption with that of a similar polymer without nitrogen atoms by
evaluating the CO2 adsorption at 243, 273, and 303 K; electrical resistance changes due to
CO2 adsorption at 297 K; and molecular dynamics simulations. The CO2 adsorption of the
nitrogen-doped polymer was significantly improved owing to the negative partial charges on
nitrogen sites. In addition, the electrical response of the nitrogen-doped polymer to CO2
showed adequate reversibility. These results originated from the stronger adsorption of CO2
on nitrogen sites than on ring and vinyl sites. Our findings contribute to the understanding of
CO2−nitrogen attraction and will be beneficial for the development of efficient CO2 capture
and sensing.

1. INTRODUCTION recently attracted great interest because of their low density,

Increasing atmospheric carbon dioxide is considered the major
reason for climate change and global warming.1,2 The
concentration of CO2 in the atmosphere has significantly
increased, reaching 400 ppm in 2013.3 To reduce the
temperature increase to 2.48−2.88 K by increase of CO2
concentration, it is essential to maintain the atmospheric
concentration of CO2 below 450 ppm. To achieve this
objective, CO2 emissions must be reduced by 30%−60% by
2050.4,5 Primary energy sources based on fossil fuels (coal,
petroleum, and natural gas) make up ∼86% of all energy
sources, and it will be difficult to restrict the atmospheric CO2
concentration in the upcoming decades as fossil fuels remain
the most useful energy source, especially in developing
countries. 6 To reduce the CO 2 concentration in the
atmosphere, carbon capture and storage as well as carbon
capture and utilization are being explored worldwide.
Adsorption and membrane separation have been considered
a suitable technology for CO2 capture owing to the low energy
requirements.7 Porous materials such as porous carbon,8−13
metal−organic frameworks,14,15 zeolites,16−19 porous organic
polymers,20 nanoporous dipeptide-based materials,21 amine-
modified silicas,22,23 and others24−28 have been available as
efficient materials for CO2 removal. However, porous carbons
have limited CO2/N2 selectivity, and zeolites are inefficient at
capturing CO2 from flue gases with water vapor because of
their strong hydrophilic nature.6 Polymer-based adsorbent
materials with high thermal and hydrothermal stability have
large surface area, and high porosity.29−33
Doping of heteroatoms such as nitrogen atoms into porous
polymers and porous carbons can markedly increase the
amount of adsorbed CO2 and CO2/N2 selectivity.34−36 Chen
et al. reported the high CO2 capture performance of
microporous polycarbazole of 4.8 mmol g−1 at 273 K and
0.1 MPa.37 Hug et al. synthesized a nitrogen-rich subclass of
porous polymers with significant CO2 capability up to 4.28
mmol g−1.38 In addition, a benzimidazole-linked porous
organic polymer with nitrogen sites was shown to exhibit
excellent CO2 capability of 5.3 mmol g−1 at 273 K and 0.1
MPa.39,40 Li et al. prepared nitrogen-enriched mesoporous
carbon spheres using a nitrogen-containing precursor, and their
CO2 capacity reached 2.9 mmol g−1 at 0.1 MPa and 298 K.41
Despite the effectiveness of using a nitrogen-containing
precursor and nitrogen-enriched adsorbent materials for CO2
capture, the mechanism of CO2 capture by nitrogen donation
remains unclear. The enhancement of CO2 capture on
nitrogen-containing surfaces is attributed to the acid−base
interactions between nitrogen-containing basic functional
groups and acidic CO2 molecules.42 Xing et al. proposed
that N-doped activated carbons adsorbed CO2 through
enhancement of hydrogen bonding between the carbon surface
and CO2.43 In contrast, Sevilla et al. suggested that nitrogen
Received: July 31, 2018
Revised: September 14, 2018
Published: September 24, 2018

© XXXX American Chemical Society A DOI: 10.1021/acs.jpcc.8b07420

J. Phys. Chem. C XXXX, XXX, XXX−XXX
The Journal of Physical Chemistry C Article

Figure 1. (a) Chemical structures of N-polymer and C-polymer using ball-and-stick models. Carbon, nitrogen, and hydrogen atoms are depicted by
green, blue, and gray spheres, respectively. (b) Electrostatic potentials of N-polymer and C-polymer. Experimental CO2 adsorption isotherms per
specific surface area (c) and simulated CO2 adsorption amounts (d) on C-polymer (open symbols) and N-polymer (close symbols) at 243 K (red),
273 K (blue), and 303 K (green). (e) Temperature-dependent adsorption amounts of CO2 on C-polymer (●) and N-polymer (■) in simulations
for 600 bulk CO2 molecules (black) and experiments at 0.1 MPa (green).

functionalities had a weak effect on CO2 capture.44 Kumar et
al. reported that nitrogen-doped microporous carbons had a
marginal effect on CO2 capture in molecular simulations as the
micropores played a vital role in capturing CO2.45 A
comparable study that uses both experiments and simulations
is thus necessary to resolve these inconsistencies.
We performed a comprehensive study of CO2 capture and
sensing performances at 243, 273, and 303 K for a nitrogen-
containing organic polymer (named N-polymer) synthesized
on carbon nanotubes in experiments and molecular dynamics
(MD) simulations to evaluate the effect of N atoms on CO2
adsorption. The details of the synthesis of the organic polymer
are reported elsewhere.46 A polymer composed of only carbon
atoms (named C-polymer) was also prepared for comparison.
2. EXPERIMENTAL AND SIMULATION PROCEDURES
To synthesize N-polymer (the polymer with N atom doping),
28 mg of divinyl-1,10-phenathroline (DVP) dissolved in
tetrahydrofuran (THF) was impregnated on 10 mg of a
single-walled carbon nanotube (SWCNT) support.47 The
impregnated samples were dried at 333 K under reduced
pressure for 1 h and then sealed in ampule tubes under
reduced pressure. The ampule tubes were inserted in a furnace
that was preliminarily heated at either 673 or 773 K to prevent
polymerization of DVP before vaporization and then kept at
those temperatures for 1 h. The samples were moved to new
glass tubes and further heated at 413 K for 1 h to remove
possibly remaining precursors. Likewise, to synthesize C-
polymer (the polymer without N atom doping), 127.2 mg of
divinyl-1,10-phenanthrene (DVPA) dissolved in THF was
impregnated on 45.8 mg of a SWCNT support using an
incipient wetness impregnation method. The remainder of the
preparation method was the same as that used for N-polymer.
B DOI: 10.1021/acs.jpcc.8b07420
N2 adsorption isotherms were measured at 77 K using a
volumetric apparatus (Autosorb-1, Quantachrome Instru-
ments, Boynton Beach, FL) after vacuum evacuation at 423
K for more than 2 h. The BET equation was used to calculate
the specific surface area.48 CO2 adsorptions at 243, 273, and
303 K were also performed.
In addition, 1 mg of both polymers was dispersed in 2 mL of
isopropyl alcohol using ultrasonication for 1 h. Small amounts
of these solutions were dropped onto a 10 μm gap indium tin
oxide electrode. The electrodes with samples were heated at
363 K for 5 min in an N2 atmosphere before measurement of
CO2 gas sensing. The four-probe electrical resistivities of the
samples were measured at 297 K and 5 V. The samples were
exposed to 104 ppm of CO2 gas for 60 s and then refreshed by
introducing N2 gas.
MD simulations were performed using the Large-scale
Atomic/Molecular Massively Parallel Simulator (LAMMPS)
molecular dynamics code. Packmol and moletemplate were
used for building topological files.49,50 All-atom N-polymer and
C-polymer were composed of 142 and 152 atoms, respectively
(Figure 1a). Five monomer units of C-polymer and four
monomer units of N-polymer were attached by the vinyl group
using a head-to-tail connection pattern. We used the
semiempirical AM1-BBC method to calculate the charge
distribution in the polymer structures; this method provided
much more specific distributions of the partial charge in all the
polymers. During this simulation, the interactions between
particles were modeled using the standard 12−6 Lennard-
Jones (LJ) potential and Coulombic pairwise interaction with a
cutoff length of 10.0 Å. For graphene, a 12−6 LJ potential
model with zero charge was employed by assuming a
honeycomb lattice. The potential parameters were σG = 3.40
Å and εG = 0.556 kcal/mol with a C−C distance of 1.42 Å.51
J. Phys. Chem. C XXXX, XXX, XXX−XXX
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Figure 2. (a) Side-view and top-view snapshots after adsorption of CO2 on N-polymer and C-polymer. (b) Radial distribution functions for CO2
nitrogen (blue), ring (green), and vinyl sites (purple) at 243, 273, and 303 K. The solid curves represent N-polymer, and the dotted curves
represent C-polymer.
The CO2 model was constructed using the TraPPE potential.52
In this model, the CO2 molecule was treated as a linear
triatomic molecule with charges placed at the center of each
atom. The LJ parameters for the C and O atoms from the
TraPPE force field were given by σC = 2.8 Å and εC = 0.0537
kcal/mol and σO = 3.05 Å and εO = 0.157 kcal/mol,
respectively. Moreover, the quadrupole moment of the CO2
molecules was considered on the basis of a point charge of
+0.70e placed at the center of mass of the carbon atoms and a
charge of −0.35e placed on each oxygen atom. The GAFF
force field, which is a complete with all available parameters
force field with great consistency with the AMBER force field,
was used to construct the all-atom polymer potentials of N-
polymer and C-polymer.53,54 To confirm the all-mixing LJ
interaction between different types of adsorbates/adsorbents,
the Lorentz−Berthelot rules were adopted.
Two-layer graphene was considered to avoid the effect of
one side on the other during the adsorption. The two layers of
(8 nm × 8 nm) graphene with a distance of 3.35 Å were
composed of 5016 atoms and positioned in the center of a 9 ×
9 × 22 nm3 unit cell. For C-polymer and N-polymer, 20 and 25
molecules were adsorbed on each side of the two-layer
graphene, respectively, in the MD simulation of polymer
adsorption on graphene for 1 ns at 150 K. All the graphene was
considered to be rigid to avoid the slight vibration and
delocalization of graphene atoms. In total, 200−3000 CO2
molecules were randomly positioned in the unit cell with three-
dimensional periodic boundary conditions. The Nosé−Hoover
algorithm was adopted during the simulation at different
constant temperatures of 243, 273, and 303 K. We conducted
2 ns simulations for all the systems to achieve equilibrium. We
considered CO2 molecules within 2 nm of the graphene
surfaces to be adsorbed and the others to be in the bulk.
3. RESULTS AND DISCUSSION
Figure 1a displays the ideal chemical structures of N-polymer
and C-polymer. N-polymer and C-polymer have zigzag and
linear structures, respectively, and both unit structures are
phenanthrene forms.55 Figure 1b shows the electrostatic
potentials of both polymers after optimal structure evaluation
C DOI: 10.1021/acs.jpcc.8b07420
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using a semiempirical calculation (AM1) with bond charge
correction, which was parametrized to reproduce the HF/6-
31G* RESP charge. N-polymer had heterogeneous electro-
static charges, whereas C-polymer was neutral. In addition, N-
polymer had rather negative partial charges on N atomic sites
and positive partial charges on the convex edges of
phenanthroline rings. The concave edges of the phenanthroline
and vinyl carbons had small negative charges and neutral
charges, respectively. Thus, N-polymer had stronger electro-
static interaction than C-polymer with adsorbed molecules. N2
adsorption isotherms at 77 K were measured to determine the
specific surface areas (see Figure S1a). The shapes of both
adsorption isotherms in Figure S1a were nearly type II but
showed small adsorption hysteresis, suggesting type IVa
behavior according to the IUPAC classification.56 These
results indicate that both polymers had almost nonporous
surfaces with a minor presence of mesopores. The N2
adsorption isotherm on carbon nanotubes was type IVb
because of the presence of cylindrical nanopores. The specific
surface areas of N-polymer and C-polymer obtained from
Brunauer−Emmett−Teller (BET) analysis were 30 and 25 m2
g−1, respectively. The surface layer numbers of the polymers
were evaluated from the decrease of the specific surface areas
of the carbon nanotubes. The layer numbers of N-polymer and
C-polymer were 25 and 40, respectively, assuming that the
molecular areas in the unit molecules were 0.29 and 0.40 nm2,
and the polymer type only affected the sample weight.
However, the layer numbers of the polymers were 2−3 when
calculated from the weights of the precursors and carbon
nanotubes. This discrepancy indicates that the polymers
induced bundle formation of carbon nanotubes during
synthesis, leading to a considerable decrease in the surface
areas; thus, the inherent nanopores of the carbon nanotubes
were not beneficial for N2 adsorption by covering with
polymers. The CO2 adsorption performances were thus
discussed using the adsorption amount per surface area.
The CO2 adsorption isotherms were Freundlich-type
isotherms, as observed in Figure S1b. The CO2 adsorption
amounts on N-polymer were significantly higher than those on
C-polymer despite the similar specific surface areas. As the
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original adsorption isotherms on N-polymer and C-polymer
hardly compared with each other, the CO2 adsorption
isotherms per specific surface area were calculated using the
adsorption isotherms and specific surface area, as shown in
Figure 1c. At 0.1 MPa, N-polymer adsorbed 1.5, 1.2, and 0.9
mg m−2 at 243, 273, and 303 K, respectively. The
corresponding adsorbed amounts on C-polymer were 1.1,
0.7, and 0.3 mg m−2, respectively. The CO2 adsorption
amounts increased with decreasing temperature for both N-
polymer and C-polymer, which is a well-known phenomenon
for most adsorbents. N-polymer apparently exhibited better
CO2 adsorption performance than C-polymer, with increases
of 40%, 70%, and 200% at 243, 273, and 303 K, respectively.
This finding indicates that strong adsorption sites were formed
for N-polymer. The simulated CO2 adsorptions were evaluated
from the MD simulation of CO2 on a polymer fabricated on
graphene (Figure 1d). The simulated adsorption curves
exhibited the same trend of temperature dependence and
enhancement of CO2 adsorption on N-polymer. Figure 1e
shows the temperature dependences of CO2 adsorption for the
experiments and simulations. The experimental and simulated
amounts were obtained at 0.1 MPa and for 600 molecules in
the bulk, respectively. The adsorption amounts clearly
decreased with increasing temperature for both N-polymer
and C-polymer. However, the rates of decrease were moderate
in N-polymer, indicating the strong adsorption potential of N-
polymer. The difference between the CO2 adsorptions on N-
polymer and C-polymer at higher temperature was thus larger
than that at lower temperature. The CO2 adsorptions on N-
polymer were most likely retained because of the Coulomb
interaction between CO2 and N-polymer.
Figure 2a presents snapshots of the CO2 adsorbed on N-
polymer and C-polymer (see also the snapshots in Figures S2
and S3). CO2 was uniformly distributed on both polymers in
the side views. However, the nitrogen and ring sites of N-
polymer dominantly adsorbed CO2 in the top views, whereas
CO2 was mainly adsorbed at the ring sites of C-polymer. Here,
N-polymer had three adsorption sites on nitrogen, ring, and
vinyl groups, whereas C-polymer only had ring and vinyl
adsorption sites. The radial distribution functions between
CO2 and the adsorption sites were calculated to determine the
active site for CO2 adsorption, as shown in Figure 2b. The
nearest-neighbor distances for CO2−nitrogen, −ring, and−
vinyl groups of N-polymer were 0.31, 0.35, and 0.37 nm,
respectively. However, the nearest-neighbor distances for
CO2−ring and −vinyl groups of C-polymer were 0.34 and
0.37 nm, respectively. The distance between CO2 and a
nitrogen group was the shortest because the nitrogen site had
the largest negative partial charge, strongly attracting the
positive charge of CO2 and a CO2 molecule was preferentially
positioned in the middle of two nitrogen atoms from the
snapshots. The distances between CO2 and the ring and vinyl
groups were similar for N-polymer and C-polymer; however,
the CO2−ring distance for C-polymer was slightly shorter than
that for N-polymer because the ring periphery space of C-
polymer was larger than that of N-polymer after CO2
adsorption on nitrogen sites. Carbon atoms on ring groups
of C-polymer had slight negative charges, whereas carbon
atoms for N-polymer had nonuniform charges, as shown in
Figure 1b. Despite the different charge distributions, the
distance between CO2 and carbon groups was unchanged,
suggesting that CO2 adsorption on carbon groups was
dominated by a dispersion interaction rather than a Coulomb
D DOI: 10.1021/acs.jpcc.8b07420
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interaction. The carbon ring had a stronger attractive force
than the vinyl group, estimated from the higher atomic density.
In addition, the CO2−vinyl peaks for C-polymer disappeared
because of the weak attractive force of the vinyl group. The
radial distribution peaks between CO2 adsorption sites
decreased with increasing temperature, whereas these peaks
hardly changed for N-polymer.
The temperature dependence of the dynamic properties
were evaluated from the mean-square displacement and self-
diffusion coefficient, although temperature dependence of the
static structure was rarely observed. The mean-square
displacement in Figure S4 was calculated from the CO2
trajectory in MD simulations of 3000 CO2 molecules in the
systems. CO2 in the vicinity of nitrogen adsorption sites of N-
polymer had smaller mean-square displacements than those
surrounding ring and vinyl sites of N-polymer and C-polymer.
The mean-square displacements surrounding ring and vinyl
sites of N-polymer and C-polymer, as shown in Figure S4,
increased with increasing temperature, whereas that surround-
ing nitrogen sites was relatively constant. CO2 adsorbed on the
nitrogen sites of N-polymer was strongly connected to nitrogen
atoms in the temperature range, whereas CO2 adsorbed on
ring and vinyl sites was released above 273 K and the mean-
square displacement was close to that of C-polymer. The self-
diffusion coefficients calculated from the following equation
clearly describe the CO2 dynamics, as shown in Figure 3.
D = ⟨(R(t ) − R(0))2 ⟩/6t (1)
Figure 3. Self-diffusion coefficients of CO2 near ring and vinyl sites of
C-polymer (blue) and near nitrogen sites (red) and ring and vinyl
sites (green) of N-polymer at 243, 273, and 303 K.
where D is the self-diffusion coefficient and R(t) is the position
vector of CO2 at time t. The self-diffusion coefficients of CO2
in the vicinity of nitrogen sites of N-polymer moderately
increased with increasing temperature unlike those for the ring
and vinyl sites. The self-diffusion coefficients near the ring and
vinyl sites of C-polymer were higher than those of N-polymer.
However, the self-diffusion coefficients in the vicinity of ring
and vinyl sites of N-polymer and C-polymer were indistin-
guishable at 303 K. The kinetic energy of CO2 overcame the
weak interaction between CO2 and ring or vinyl sites mainly by
Coulomb interaction. However, the nitrogen sites strongly
attracted CO2, which was associated with a reduction of kinetic
energy. The negatively charged nitrogen sites of N-polymer
thus played a vital role in decreasing the surface self-diffusion
coefficient of CO2 and maintaining the CO2 adsorption
amounts. The restriction of CO2 dynamics on nitrogen sites
led to considerable CO2 adsorption even at higher temper-
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The Journal of Physical Chemistry C
ature, whereas carbon sites such as ring and vinyl groups were
available for inducing CO2 adsorption at lower temperature,
which is consistent with the CO2 adsorption isotherms in
Figure 1c−e.
Significant CO2 adsorption and restriction of CO2 dynamics
were observed on N-polymer, and CO2 was reversibly
adsorbed. Strong and reversible adsorption of CO2 are useful
for CO2 sensors. Figure S5a shows the resistance changes with
time in CO2 and N2 atmospheres. The resistances of both N-
polymer and C-polymer increased with CO2 introduction. CO2
can be a weak Lewis acid with acceptance of an electron pair
from a nitrogen group of N-polymer or from the ring and vinyl
groups of C-polymer. Both polymers were thus n-type
semiconductors. The relative resistance changes were calcu-
lated from the differential between the resistances at t and 0 s,
as shown in Figure 4. The relative resistance change of C-
Figure 4. Response curves to CO2 introduction on N-polymer and C-
polymer.
polymer was ∼2%, which is similar to that for reported carbon
sensors.57,58 A resistance change of up to 10% was achieved for
N-polymer, which was 5 times larger than that for C-polymer.
The large resistance changes were caused by CO2 adsorption
on nitrogen sites inducing electron transfer from a nitrogen site
to CO2. The first steps of the resistance changes of
approximately 4% and 0.5% with CO2 introduction were
observed for N-polymer and C-polymer, respectively. The first
step of the resistance change was observed instantaneously
after switching gases. The electrical resistance could be
changed by changing the pressure as well as through
adsorption. We expected rapid and slow responses for the
pressure change and adsorption, respectively. Thus, the first
and second steps were mainly attributed to pressure fluctuation
and adsorption, respectively. Figure S5b shows the normalized
relative resistance by the top of the first peak. The recovering
curves of the resistance by N2 introduction for N-polymer were
slower than those for C-polymer because of the restriction of
CO2 dynamics on nitrogen sites, as expected from the MD
simulation results in Figure 3. However, the normalized
resistance peaks were maintained for N-polymer, whereas they
were gradually reduced for C-polymer. This finding was
unexpected as chemisorption and/or strong physical adsorp-
tion typically impose a reduction of resistance change. CO2
was thus strongly adsorbed on N-polymer, although reversible
adsorption was observed. The excellent cyclability might have
originated from maintenance of the adsorption amounts in the
CO2 environment by avoidance of structural change of N-
E DOI: 10.1021/acs.jpcc.8b07420
Article
polymer during CO2 adsorption and desorption and from self-
heating due to the low resistivity during the measurements.
Structural change of the flexible coordination polymer was
induced by CO2 adsorption and desorption, and its adsorption
changes gradually decreased with repeating cycles.59 The
structural changes of N-polymer and C-polymer were thus
evaluated from the mean-square displacements of the
polymers, as shown in Figure S6. The structure change of C-
polymer was much greater than that of N-polymer during CO2
adsorption. We thus concluded that the slight decrease of the
CO2 sensor performance on C-polymer was caused by its
flexibility rather than self-heating, as the difference between the
resistances of N-polymer and C-polymer was relatively small.
4. CONCLUSION
We demonstrated the correlation between CO2 and nitrogen
atoms on a polymer by evaluating the CO2 adsorption
properties on a nitrogen-doped polymer and a simple polymer
as well as their sensing performance. N-polymer possessed a
considerable partial charge distribution, including a negative
charge on a nitrogen site, whereas the partial charges of C-
polymer were almost neutral. Although a CO2 molecule has
both positive and negative partial charges, CO2 is considered
to work as a weak Lewis acid and to be strongly attracted to
nitrogen sites. CO2 adsorption isotherms at 243, 273, and 303
K on N-polymer revealed higher CO2 adsorption uptakes than
those for C-polymer; these findings were also suggested by
MD simulations. CO2 was mainly adsorbed on the nitrogen
sites of N-polymer at 303 K but fairly homogeneously
distributed at 243 and 273 K. The self-diffusion coefficient
of CO2 on the nitrogen sites in the MD simulation was
apparently smaller than those on ring and vinyl sites, and the
self-diffusion coefficient remained mostly constant at high
temperature. The CO2 gas sensor performances indicated the
higher sensitivity of CO2 on N-polymer because of the strong
attraction force with nitrogen sites and adequate reversibility
because of the reduced structural change of N-polymer.
Therefore, nitrogen doping on the polymer improved the
reversibility and capacity of CO2 adsorption as well as the
electrical conductivity, yielding high CO2 sensor performance.
■
ASSOCIATED CONTENT
*
S Supporting Information
The Supporting Information is available free of charge on the
ACS Publications website at DOI: 10.1021/acs.jpcc.8b07420.
N2 and CO2 adsorption isotherms on polymers,
snapshots of CO2 on N-polymer and C-polymer,
mean-square displacement of CO2, electrical resistivity
changes of polymers by CO2 insertion, and mean-square
displacement of polymers during CO2 adsorption (PDF)
■
AUTHOR INFORMATION
Corresponding Author
*E-mail: ohba@chiba-u.jp (T.O.).
ORCID
Yasuhiro Yamada: 0000-0002-4974-5148
Tomonori Ohba: 0000-0001-8207-3630
Notes
The authors declare no competing financial interest.
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The Journal of Physical Chemistry C
■ ACKNOWLEDGMENTS
The authors thank the Supercomputer Center, Institute for
Solid State Physics, University of Tokyo for use of the facilities.
This research was supported by the Japan Society for the
Promotion of Science KAKENHI (Grants 26706001 and
15K12261), ESPEC Foundation for Global Environment
Research and Technology, and the New Energy and Industrial
Technology Development Organization (NEDO) under the
Ministry of Economy Trade and Industry of Japan (Grants
16101400-0 and 16101401-0).
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G DOI: 10.1021/acs.jpcc.8b07420
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