Density Functional Theory Studies of the Influence of Pore Diameter and Nitrogen-Containing Functional Groups on CO2 Capture in Nanoporous Graphene
Abstract
The CO 2 adsorption performance of nanoporous graphene depends on the pore size and type of nitrogen-containing functional groups (N-groups) introduced into the graphene structure. In this study, N-groups, such as amine, cyanide, and pyridine, were introduced into graphene with three different pore sizes to assess their CO 2 adsorption performance. In particular, N-containing graphene with a pore size of 8.26 Å exhibited a high adsorption performance, which was attributed to the formation of additional hydrogen bonds between CO 2 molecules and hydrogen atoms on the inner edges of the pore. Additionally, Lewis acid–base interactions between the nitrogen atom of the N-groups and carbon atoms of CO 2 also contributed to the enhanced adsorption. The CO 2 adsorption performance decreased in the order cyanide > amine > pyridine in this structure. The adsorption performances of the N-groups were different because the cyanide group lacked steric hindrance, while the amine and pyridine groups were affected by steric hindrance owing to the hydrogen atoms on the inner edge. CO 2 adsorption performance decreased with increasing pore size. Additionally, adsorption approached that of the N-groups introduced on the outer edge because of the decreased effect of pores on CO 2 adsorption and the morphological similarities of hydrogen atoms between the inner and outer edges. The findings of this study underscore the importance of introducing N-groups into the inner edges of nanoporous graphene with appropriately sized pores for effective CO 2 adsorption and offer valuable insights into the development of efficient systems for capturing and storing CO 2 using nanoporous graphene.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
Cites
Cuéllar-Franca, R. M., & Azapagic, A. (2015) · Journal of CO2 Utilization · doi:10.1016/j.jcou.2014.12.001 · Cited by 1,571 · see citing works
N‐Doped Polypyrrole‐Based Porous Carbons for CO2 Capture
Sevilla, M., Valle‐Vigón, P., & Fuertes, A. B. (2011) · Advanced Functional Materials · doi:10.1002/adfm.201100291 · Cited by 937 · see citing works
Data-driven design of metal–organic frameworks for wet flue gas CO2 capture
Boyd, P. G., Chidambaram, A., García-Díez, E., Ireland, C. P., Daff, T. D., Bounds, R., Gładysiak, A., Schouwink, P., Moosavi, S. M., Maroto-Valer, M. M., et al. (2019) · Nature · doi:10.1038/s41586-019-1798-7 · Cited by 885 · see citing works
A review on production of metal organic frameworks (MOF) for CO2 adsorption
Ghanbari, T., Abnisa, F., & Daud, W. M. A. W. (2019) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2019.135090 · Cited by 726 · see citing works
Chen, S., Liu, J., Zhang, Q., Teng, F., & McLellan, B. C. (2022) · Renewable and Sustainable Energy Reviews · doi:10.1016/j.rser.2022.112537 · Cited by 701 · see citing works
Effect of pore size on carbon dioxide sorption by carbide derived carbon
Presser, V., McDonough, J., Yeon, S.-H., & Gogotsi, Y. (2011) · Energy & Environmental Science · doi:10.1039/c1ee01176f · Cited by 668 · see citing works
Flue gas treatment via CO2 adsorption
Sayari, A., Belmabkhout, Y., & Serna-Guerrero, R. (2011) · Chemical Engineering Journal · doi:10.1016/j.cej.2011.02.007 · Cited by 595 · see citing works
Biomass derived porous carbon for CO2 capture
Singh, G., Lakhi, K. S., Sil, S., Bhosale, S. V., Kim, I., Albahily, K., & Vinu, A. (2019) · Carbon · doi:10.1016/j.carbon.2019.03.050 · Cited by 556 · see citing works
Adsorption of CO 2 on Zeolites at Moderate Temperatures
Siriwardane, R. V., Shen, M., Fisher, E. P., & Losch, J. (2005) · Energy & Fuels · doi:10.1021/ef040059h · Cited by 492 · see citing works
Wang, R., Wang, P., Yan, X., Lang, J., Peng, C., & Xue, Q. (2012) · ACS Applied Materials & Interfaces · doi:10.1021/am302077c · Cited by 475 · see citing works
Tapia, J. F. D., Lee, J., Ooi, R. E. H., Foo, D. C. Y., & Tan, R. R. (2017) · Sustainable Production and Consumption · doi:10.1016/j.spc.2017.10.001 · Cited by 456 · see citing works
Unconventional, Highly Selective CO 2 Adsorption in Zeolite SSZ-13
Hudson, M. R., Queen, W. L., Mason, J. A., Fickel, D. W., Lobo, R. F., & Brown, C. M. (2012) · Journal of the American Chemical Society · doi:10.1021/ja210580b · Cited by 431 · see citing works
Wei, H., Deng, S., Hu, B., Chen, Z., Wang, B., Huang, J. G., & Yu, G. (2012) · ChemSusChem · doi:10.1002/cssc.201200570 · Cited by 422 · see citing works
Enhanced CO<sub>2</sub> Capture Capacity of Nitrogen-Doped Biomass-Derived Porous Carbons
Chen, J., Yang, J., Hu, G., Hu, X., Li, Z., Shen, S., Radosz, M., & Fan, M. (2016) · ACS Sustainable Chemistry & Engineering · doi:10.1021/acssuschemeng.5b01425 · Cited by 419 · see citing works
Self-citationUtilization of zeolites as CO2 capturing agents: Advances and future perspectives
Kumar, S., Srivastava, R., & Koh, J. (2020) · Journal of CO2 Utilization · doi:10.1016/j.jcou.2020.101251 · Cited by 405 · see citing works
Self-assembled iron-containing mordenite monolith for carbon dioxide sieving
Zhou, Y. T., Zhang, J., Wang, L., et al. (2021) · Science · doi:10.1126/science.aax5776 · Cited by 383 · see citing works
Kai, J., & Ashworth, P. (2020) · Renewable and Sustainable Energy Reviews · doi:10.1016/j.rser.2020.110521 · Cited by 305 · see citing works
Mohanty, P., Kull, L. D., & Landskron, K. (2011) · Nature Communications · doi:10.1038/ncomms1405 · Cited by 282 · see citing works
CO2 capture using some fly ash-derived carbon materials
Arenillas, A., Smith, K. M., Drage, T. C., & Snape, C. E. (2005) · Fuel · doi:10.1016/j.fuel.2005.04.003 · Cited by 263 · see citing works
Tian, W., Zhang, H., Sun, H., Suvorova, A. A., Saunders, M., Tadé, M. O., & Wang, S. (2016) · Advanced Functional Materials · doi:10.1002/adfm.201603937 · Cited by 236 · see citing works
Shan, M., Xue, Q., Jing, N., Ling, C., Zhang, T., Yan, Z., & Zheng, J. (2012) · Nanoscale · doi:10.1039/c2nr31402a · Cited by 213 · see citing works
Lim, G.-S., Lee, K. B., & Ham, H. C. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b12090 · Cited by 196 · see citing works
Fabrication of high performance structural N-doped hierarchical porous carbon for supercapacitors
Li, J., Han, K., Wang, D., Teng, Z., Cao, Y., Qi, J., Li, M., & Wang, M. (2020) · Carbon · doi:10.1016/j.carbon.2020.03.044 · Cited by 182 · see citing works
Adhikari, A. K., & Lin, K. (2015) · Chemical Engineering Journal · doi:10.1016/j.cej.2015.09.086 · Cited by 161 · see citing works
CO<sub>2</sub> Capture in Different Carbon Materials
Jiménez, V., Ramírez-Lucas, A., Díaz, J. A., Sánchez, P., & Romero, A. (2012) · Environmental Science & Technology · doi:10.1021/es2046553 · Cited by 158 · see citing works
CO 2 adsorption in amine-grafted zeolite 13X
Bezerra, D. P., Silva, F. W. M. D., de Moura, P. A. S., Sousa, A. G. S., Vieira, R. S., Rodrı́guez-Castellón, E., & Azevedo, D. C. S. (2014) · Applied Surface Science · doi:10.1016/j.apsusc.2014.06.164 · Cited by 148 · see citing works
Development of adsorbents for CO<sub>2</sub> capture from waste materials: a review
Olivares‐Marín, M., & Maroto‐Valer, M. M. (2012) · Greenhouse Gases: Science and Technology · doi:10.1002/ghg.45 · Cited by 142 · see citing works
Adeniran, B., & Mokaya, R. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b05020 · Cited by 142 · see citing works
Ma, X., Li, L., Zeng, Z., Chen, R., Wang, C., Zhou, K. C., & Li, H. (2019) · Applied Surface Science · doi:10.1016/j.apsusc.2019.03.162 · Cited by 136 · see citing works
Three-Dimensional Graphene-Based Porous Adsorbents for Postcombustion CO2 Capture
Chowdhury, S., & Balasubramanian, R. (2016) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.5b04052 · Cited by 126 · see citing works
Kim, J., Lee, N., Min, Y. H., Noh, S., Kim, N.-K., Jung, S., Joo, M., & Yamada, Y. (2018) · ACS Omega · doi:10.1021/acsomega.8b02744 · Cited by 104 · see citing works
Self-citationCao, J., Shan, W., Wang, Q., Ling, X., Li, G., Lyu, Y., Zhou, Y. T., & Wang, J. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.8b19420 · Cited by 100 · see citing works
DFT study of NO adsorption on pristine graphene
Gao, H., & Liu, Z. (2017) · RSC Advances · doi:10.1039/c6ra27137e · Cited by 96 · see citing works
Wang, Y., Wang, M., Wang, Z., Wang, S., & Fu, J. (2019) · Applied Surface Science · doi:10.1016/j.apsusc.2019.145130 · Cited by 89 · see citing works
Blankenship, L. S., & Mokaya, R. (2022) · Materials Advances · doi:10.1039/d1ma00911g · Cited by 79 · see citing works
Holey graphene frameworks for highly selective post-combustion carbon capture
Chowdhury, S., & Balasubramanian, R. (2016) · Scientific Reports · doi:10.1038/srep21537 · Cited by 71 · see citing works
DFT study of CO2 adsorption properties on pristine, vacancy and doped graphenes
Wang, C., Fang, Y., Duan, H., Liang, G., Li, W., Chen, D., & Long, M. (2021) · Solid State Communications · doi:10.1016/j.ssc.2021.114436 · Cited by 60 · see citing works
Li, J., Shi, C. Y., & Bao, A. (2021) · Journal of environmental chemical engineering · doi:10.1016/j.jece.2021.105250 · Cited by 56 · see citing works
Spectral change of simulated X-ray photoelectron spectroscopy from graphene to fullerene
Kim, J., Yamada, Y., Kawai, M., et al. (2015) · Journal of Materials Science · doi:10.1007/s10853-015-9229-0 · Cited by 54 · see citing works
Self-citationAlghamdi, A. A. B., Alshahrani, A., Khdary, N. H., Alharthi, F. A., Alattas, H., & Adil, S. F. (2018) · Materials · doi:10.3390/ma11040578 · Cited by 54 · see citing works
Boron‐Functionalized Graphene Oxide‐Organic Frameworks for Highly Efficient CO2 Capture
Haque, E., Islam, M. M., Pourazadi, E., et al. (2016) · Chemistry - An Asian Journal · doi:10.1002/asia.201601442 · Cited by 52 · see citing works
Pyrolysis of Epoxidized Fullerenes Analyzed by Spectroscopies
Kim, J., Yamada, Y., Suzuki, Y., et al. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp4120332 · Cited by 48 · see citing works
Self-citationCO2 and H2 adsorption on 3D nitrogen-doped porous graphene: Experimental and theoretical studies
dos Santos, T. C., Mancera, R. R. C., Rocha, M. V. J., Silva, A. F. M. D., Furtado, I. O., Barreto, J., Junior, F. L. S., Archanjo, B. S., Carneiro, J. W. D. M., da Costa, L. T., et al. (2021) · Journal of CO2 Utilization · doi:10.1016/j.jcou.2021.101517 · Cited by 43 · see citing works
A computational study of carbon dioxide adsorption on solid boron
Sun, Q., Wang, M., Li, Z., et al. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp00044g · Cited by 40 · see citing works
Epoxy based oxygen enriched porous carbons for CO 2 capture
Tiwari, D., Bhunia, H., & Bajpai, P. K. (2017) · Applied Surface Science · doi:10.1016/j.apsusc.2017.04.128 · Cited by 38 · see citing works
Kim, J., Lee, N., Choi, D. Y., et al. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.1c02524 · Cited by 34 · see citing works
Self-citationKim, J., Han, J., & Yamada, Y. (2021) · ACS Omega · doi:10.1021/acsomega.0c05717 · Cited by 30 · see citing works
Self-citationOxygen Migration and Selective CO and CO2 Formation from Epoxidized Fullerenes
Kim, J., Yamada, Y., & Sato, S. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp412034h · Cited by 21 · see citing works
Self-citationBromination of graphene with pentagonal, hexagonal zigzag and armchair, and heptagonal edges
Kim, J., Yamada, Y., Fujita, R., et al. (2015) · Journal of Materials Science · doi:10.1007/s10853-015-9066-1 · Cited by 18 · see citing works
Self-citationWang, T., Meng, B., Zhou, Y., et al. (2023) · AIChE Journal · doi:10.1002/aic.18126 · Cited by 17 · see citing works
Structural distinction of zigzag-edge coronoids analyzed by spectroscopies
Park, S., Jeong, H., Kim, B.-J., et al. (2023) · Carbon · doi:10.1016/j.carbon.2023.118248 · Cited by 17 · see citing works
Self-citationSpectroscopic distinction of carbon nanobelts and nanohoops
Jeong, H., Park, S., Yang, J., et al. (2022) · Carbon · doi:10.1016/j.carbon.2022.09.063 · Cited by 15 · see citing works
Self-citationPark, S., Yang, J., Lee, H., et al. (2023) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.2c04185 · Cited by 12 · see citing works
Self-citation
Flagged first, then by citations
- Authors
- Park, S., Lee, H.-M., Lee, Y.-S., An, S., Yang, J., & Kim, J.
- Affiliations
- Jeonbuk National University (KR)
- Korea Carbon Industry Promotion Agency (KR)
- Chungnam National University (KR)
- Korea Institute of Industrial Technology (KR)
- Corresponding author
- An, Sangmin
- Yang, Junghoon
- Kim, Jungpil
- Venue
- ACS Applied Nano Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2023-10-19
- Volume
- 6
- Issue
- 21
- Pages
- 19611-19621
- ISSN
- 2574-0970 (ISSN-L)
- OpenAlex
- W4387782107
- Cited by
- 11
- References
- 53
- Citations by year
- 2026: 5 · 2025: 4 · 2024: 2
- FWCI
- 1.08
- Type
- journal article
- Language
- en
- Open access
- closed
- Licence
- Locations
- ACS Applied Nano Materials (publishedVersion)
- Funders
- Ministry of Trade, Industry and Energy (20016789)
- Korea Institute of Industrial Technology (EM-23-0006, UR-23- 0029)
- Topics
- Physical Sciences › Engineering › Mechanical Engineering › Carbon Dioxide Capture Technologies
- Physical Sciences › Materials Science › Materials Chemistry › Graphene research and applications
- Physical Sciences › Environmental Science › Environmental Engineering › CO2 Sequestration and Geologic Interactions
- Keywords
- CO2 adsorption, nanoporous graphene, nitrogen-containing functional groups, pore size effects, amino groups, cyano group, pyridine groups, hydrogen bonding, Lewis acid-base interactions, steric hindrance, CO2 capture, CO2 sequestration
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review