Investigation of CO2 and N2 adsorption on pristine and oxidized γ-graphyne using density functional theory (DFT): A First-principles analysis

Document Type : Original Article


1 Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, P.O. Box16846-13114, Iran

2 Department of Physics, Iran University of Science and Technology, Tehran, 16846-13114, Narmak, Iran

3 Department of Physics, Tarbiat Modares University, Tehran, P.O. Box 14115-175, Iran

4 Department of Chemistry, Faculty of Science, University of Jiroft, Jiroft, P. O. Box 8767161167, Iran


Graphyne is of great interest to researchers due to its unique electronic and mechanical properties, which make it a potentially valuable material for a wide range of applications. The importance of graphyne lies in its potential to enable new technologies and applications in a variety of fields, from electronics to materials science. In this paper, the density functional theory (DFT) calculation was used to investigate CO2 and N2 adsorption on pristine and oxidized γ-graphyne in both two horizontal and vertical directions at hollow and bridge sites. Based on the results, the highest stability was observed when the CO2 and N2 molecules approached the γ-graphyne sheet in a hollow space. Oxygenation of γ-graphyne led to increased CO2 adsorption capacity compared to pristine γ-graphyne. This can be attributed to the interaction between the Pπ electrons of the carbon in graphyne and carbonyl groups with the unbonded electron pair of the oxygen in CO2, leading to a more significant interaction of CO2 with the γ-graphyne surface. Furthermore, no significant N2 absorption was observed for oxygenated γ-graphyne. 


Main Subjects

© 2023 The Author(s). Journal of Progress in Physics of Applied Materials published by Semnan University Press. This is an open access article under the CC-BY 4.0 license. (

[1] E. Braun, A.F. Zurhelle, W. Thijssen, S.K. Schnell, L.-C. Lin, J. Kim, J.A. Thompson, and B. Smit, "High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas." Molecular Systems Design & Engineering 1 (2016) 175–188.
[2] H.J. Kwon, Y. Kwon, T. Kim, Y. Jung, S. Lee, M. Cho, and S. Kwon, "Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study." AIP Advances 7 (2017) 125013.
[3] Y. Li, L. Xu, H. Liu, and Y. Li, "Graphdiyne and graphyne: from theoretical predictions to practical construction." Chemical Society Reviews journal 43 (2014) 2572–2586.
[4] D.W. Ma, T. Li, Q. Wang, G. Yang, C. He, B. Ma, and Z. Lu, "Graphyne as a promising substrate for the noble-metal single-atom catalysts." Carbon N. Y. 95 (2015) 756–765.
[5] B. Kang, and J.Y. Lee, "Electronic properties of α-graphyne nanotubes." Carbon N. Y. 84 (2015) 246–253.
[6] J. Gong, Y. Tang, H. Yang, and P. Yang, "Theoretical investigations of sp–sp2 hybridized capped graphyne nanotubes." Chemical Engineering Science 134 (2015) 217–221.
[7] M.M. Nurfarhana, N. Asikin-Mijan, and S.F.M. Yusoff, "Porous carbon from natural rubber for CO2 adsorption." Materials Chemistry and Physics 308 (2023) 128196.
[8] G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, and D. Zhu, "Architecture of graphdiyne nanoscale films." Chemical Communications 46 (2010) 3256–3258.
[9] S. Horiuchi, T. Gotou, M. Fujiwara, R. Sotoaka, M. Hirata, K. Kimoto, T. Asaka, T. Yokosawa, Y. Matsui, and K. Watanabe, "Carbon nanofilm with a new structure and property." Japanese Journal of Applied Physics 42 (2003) 1073.
[10] Y.B. Apriliyanto, N. Faginas Lago, A. Lombardi, S. Evangelisti, M. Bartolomei, T. Leininger, and F. Pirani, "Nanostructure selectivity for molecular adsorption and separation: the case of graphyne layers." The Journal of Physical Chemistry C - ACS Publications 122 (2018) 16195–16208.
[11] Y. Jiao, A. Du, Z. Zhu, V. Rudolph, and S.C. Smith, "A density functional theory study of CO 2 and N 2 adsorption on aluminium nitride single walled nanotubes." Journal of Materials Chemistry 20 (2010)
[12] W. Koch, and M.C. Holthausen, A Chemist’s Guide to Density Functional Theory (John Wiley & Sons, 2015).
[13] D.S. Biovia, "Discovery studio visualizer." San Diego, CA, USA 936 (2017).
[14] L.A. Burns, Á.V.- Mayagoitia, B.G. Sumpter, and C.D. Sherrill, "Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals." The Journal of Chemical Physics 134 (2011) 84107.
[15] R.H. Baughman, H. Eckhardt, and M. Kertesz, "Structure‐property predictions for new planar forms of carbon: Layered phases containing sp 2 and sp atoms." The Journal of Chemical Physics 87 (1987) 6687–6699.
[16] J.P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple." Physical Review Letters 77 (1996) 3865.
[17] H.N. Waltenburg, and P.J. Møller, "Growth of ultrathin Cu films on CaO (100)." Surface Science 439 (1999) 139–145.
[18] D. Bende, F.R. Wagner, O. Sichevych, and Y. Grin, "Chemical bonding analysis as a guide for the preparation of new compounds: The case of VIrGe and HfPtGe." Angewandte Chemie 129 (2017) 1333–1338.
[19] J.P. Perdew "J.P. Perdew, K. Burke, and M. Ernzerhof." Physical Review Letters 77 (1996) 3765.
[20] B. Li, K. Luo, Y. Ge, Y. Zhang, K. Tong, B. Liu, G. Yang, Z. Zhao, B. Xu, and Y. Tian, "Superior toughness and hardness in graphite–diamond hybrid induced by coherent interfaces." Carbon N. Y. 203 (2023) 357–362.
[21] A.H. Mostafatabar, G. Bahlakeh, M. Ramezanzadeh, and B. Ramezanzadeh, "Eco-friendly protocol for zinc-doped amorphous carbon-based film construction over steel surface using nature-inspired phytochemicals: Coupled experimental and classical atomic/molecular and electronic-level theoretical explorations." Journal of environmental-chemical-engineering 9 (2021) 105487.
[22] G. Vasseur, Y. Fagot-Revurat, M. Sicot, B. Kierren, L. Moreau, D. Malterre, L. Cardenas, G. Galeotti, J. Lipton-Duffin, and F. Rosei, "Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires." Nature Communications 7 (2016) 10235.
[23] S. Ehrlich, J. Moellmann, W. Reckien, T. Bredow, and S. Grimme, "System‐dependent dispersion coefficients for the DFT‐D3 treatment of adsorption processes on ionic surfaces." ChemPhysChem 12 (2011) 3414–3420.
[24] B. Delley, "From molecules to solids with the DMol 3 approach." The Journal of Chemical Physics 113 (2000) 7756–7764.
[25] W. Koh, J.I. Choi, E. Jeong, S.G. Lee, and S.S. Jang, "Li adsorption on a Fullerene–Single wall carbon nanotube hybrid system: Density functional theory approach." Current Applied Physics 14 (2014)1748–1754.
[26] L.D. Machado, P.A.S. Autreto, and D.S. Galvao, "Graphyne oxidation: insights from a reactive molecular dynamics investigation." MRS Online Proceedings Library 1549 (2013) 53–58.
[27] B. Kang, H. Liu, and J.Y. Lee, "Oxygen adsorption on single layer graphyne: a DFT study." Physical Chemistry Chemical Physics 16 (2014) 974–980
Volume 3, Issue 1 - Serial Number 4
(In honor of 80th birthday of Prof. P. Ramasamy)
November 2023
Pages 73-81
  • Receive Date: 21 July 2023
  • Revise Date: 02 October 2023
  • Accept Date: 09 October 2023