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Investigation of CO2 and N2 adsorption on pristine and oxidized γ-graphyne using density functional theory (DFT): A First-principles analysis | ||
| Progress in Physics of Applied Materials | ||
| دوره 3، شماره 1 - شماره پیاپی 4، بهمن 2023، صفحه 73-81 اصل مقاله (731.68 K) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2023.31332.1060 | ||
| نویسندگان | ||
| Behnam Behrooz1؛ Amirhossein Ahmadkhan Kordbacheh* 2؛ Seyed Majid Hashemianzadeh1؛ Mehran Minbashi3؛ Mahboobeh Zahedifar4 | ||
| 1Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, P.O. Box16846-13114, Iran | ||
| 2Department of Physics, Iran University of Science and Technology, Tehran, 16846-13114, Narmak, Iran | ||
| 3Department of Physics, Tarbiat Modares University, Tehran, P.O. Box 14115-175, Iran | ||
| 4Department of Chemistry, Faculty of Science, University of Jiroft, Jiroft, P. O. Box 8767161167, Iran | ||
| تاریخ دریافت: 30 تیر 1402، تاریخ بازنگری: 10 مهر 1402، تاریخ پذیرش: 17 مهر 1402 | ||
| چکیده | ||
| 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. | ||
| کلیدواژه‌ها | ||
| Adsorption؛ γ-graphyne؛ Theoretical study | ||
| مراجع | ||
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