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Naderi, Fereshteh, Menatian, Majid, Behjatmanesh-Ardakani, Reza, zare-mehrjardi, Hamid reza. (1399). DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene. , 32(1), 53-61. doi: 10.22059/jsciences.2020.303064.1007529
Fereshteh Naderi; Majid Menatian; Reza Behjatmanesh-Ardakani; Hamid reza zare-mehrjardi. "DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene". , 32, 1, 1399, 53-61. doi: 10.22059/jsciences.2020.303064.1007529
Naderi, Fereshteh, Menatian, Majid, Behjatmanesh-Ardakani, Reza, zare-mehrjardi, Hamid reza. (1399). 'DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene', , 32(1), pp. 53-61. doi: 10.22059/jsciences.2020.303064.1007529
Naderi, Fereshteh, Menatian, Majid, Behjatmanesh-Ardakani, Reza, zare-mehrjardi, Hamid reza. DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene. , 1399; 32(1): 53-61. doi: 10.22059/jsciences.2020.303064.1007529

DFT Study of Methanol Adsorption on Vacancy and N-Doped Graphene and Comparing Them with Pristine Graphene

Journal of Sciences, Islamic Republic of Iran
مقاله 6، دوره 32، شماره 1، خرداد 2021، صفحه 53-61    اصل مقاله (2.19 M)
نوع مقاله: Original Paper
شناسه دیجیتال (DOI): 10.22059/jsciences.2020.303064.1007529
نویسندگان
Fereshteh Naderi1؛ Majid Menatian* 2؛ Reza Behjatmanesh-Ardakani2؛ Hamid reza zare-mehrjardi2
1Department of Chemistry, Shahr-e Qods branch, Islamic Azad University, Tehran, Iran
2Department of chemistry, Payame Noor University, P.O.Box:19395-3697 Tehran, Iran
چکیده
Abstract
In this study, density functional theory was used to investigate the effect of adsorption process and interaction between methanol as a fuel and graphene as a catalyst. Thermodynamic studies in this field have shown that Gibb's free energy is positive in most cases. Therefore, adsorption of methanol on graphene is very low and in the physical mode. Thus, other ways are required to increase adsorption on graphene surface. Changing pristine graphene (PG) to vacancy graphene (VG) or N-doped graphene (NG) can increase absorption, and convert their adsorption into chemical adsorption. Vacancy and N-doped in electronic structure of graphene increase adsorption of methanol to graphene. Increased absorption of VG and NG, in addition to changes in charge transfer causes significant changes in the location of HOMO and LUMO, which was confirmed by adsorption energy, NBO, QTAIM, and DOS.
کلیدواژه‌ها
Adsorption Energy؛ Density Functional Theory؛ Methanol؛ N-Doped Graphene؛ Vacancy Graphene
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