Cited by 17Carbon Dioxide Capture TechnologiesGraphene research and applicationsAdsorption, diffusion, and thermodynamic properties of materials

Selective Adsorption of CO 2 over N 2 on Graphene: Insights from First-Principles Calculations

Faghihnasiri, Mahdi, Branicio, Paulo S.·2025·The Journal of Physical Chemistry C

Abstract

The potential of graphene for selective CO 2 adsorption is contingent upon a deep understanding of the adsorption energies and the dynamics of molecular cluster formation and stability. In this investigation we employed density functional theory with dispersion corrections (DFT-D3) to examine the adsorption energies as well as formation and stability of CO 2 and N 2 molecular clusters on graphene. The results indicate that CO 2 exhibits a higher adsorption energy (−0.168 eV) than N 2 (−0.120 eV), suggesting selective CO 2 adsorption on graphene in mixed gas environments. Furthermore, CO 2 shows strong intermolecular attraction, resulting in substantial interaction energies and the formation of stable clusters on the graphene surface. Ab initio molecular dynamics simulations further demonstrate the stability of CO 2 clusters at 100 and 300 K, with desorption occurring at 600 K. In contrast, N 2 clusters destabilize at 300 K. This first-principles investigation provides key insights into the selective adsorption behavior of CO 2 and N 2 on graphene, underscoring the potential of graphene for CO 2 separation from CO 2 /N 2 mixtures.

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Crossref · 10.1021/acs.jpcc.5c00105

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Authors
Faghihnasiri, M., & Branicio, P. S.
Affiliations
University of Southern California (US)
Corresponding author
Branicio, Paulo S.
Venue
The Journal of Physical Chemistry C
Published
2025-01-28
Volume
129
Issue
5
Pages
2851-2864
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
OpenAlex
W4406891608
Cited by
17
References
61
Citations by year
2026: 10 · 2025: 7
FWCI
4.94
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Physical Chemistry C (publishedVersion)
Funders
Ershaghi Center for Energy Transition (E-CET)
Topics
  • Physical Sciences › Engineering › Mechanical Engineering › Carbon Dioxide Capture Technologies
  • Physical Sciences › Materials Science › Materials Chemistry › Graphene research and applications
  • Physical Sciences › Chemistry › Spectroscopy › Adsorption, diffusion, and thermodynamic properties of materials
Keywords
CO2 adsorption, nitrogen adsorption, graphene, selective gas separation, CO2/N2 separation, molecular clusters, cluster stability, adsorption energy, intermolecular interactions, desorption temperature, mixed gas adsorption

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