Cited by 11Carbon Dioxide Capture TechnologiesGraphene research and applicationsCO2 Sequestration and Geologic Interactions

Density Functional Theory Studies of the Influence of Pore Diameter and Nitrogen-Containing Functional Groups on CO2 Capture in Nanoporous Graphene

Park, Sangmin, Lee, Hye-Min, Lee, Young-Seak, An, Sangmin, Yang, Junghoon, Kim, Jungpil·2023·ACS Applied Nano Materials

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.

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Crossref · 10.1021/acsanm.3c02943

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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
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
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

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