Conversion of methane to methanol on C-doped boron nitride: A DFT study
| dc.contributor.author | Akça, Aykan | |
| dc.date.accessioned | 2021-07-01T07:57:56Z | |
| dc.date.available | 2021-07-01T07:57:56Z | |
| dc.date.issued | 2021 | |
| dc.department | Sabire Yazıcı Fen Edebiyat Fakültesi | |
| dc.description.abstract | Computational modeling of the methane-to-methanol catalytic conversion reaction on the carbon-boron nitride nanosheet (C-BNN) was reported with the density functional theory. The charge density on C-BNN was displayed with the electron density difference map and investigated with the Bader charge analysis. The reaction mechanism was constituted according to the Eley Rideal model. CH4 ? CH3OH conversion reaction were analyzed through the interaction of CH4 with O or O2 on the surface. The calculated energy barrier of the CH4 + O* ? CH3OH and CH4 + O2 ? CH3OH + O on C-BNN is 0.97 eV and 0.20 eV respectively. Our calculation results showed that the C-BNN surface was a highly active catalyst for the conversion reaction of methane to methanol. This information can provide different strategies for new catalyst researches with low cost and high catalytic activity. | |
| dc.identifier.doi | 10.1016/j.comptc.2021.113291 | |
| dc.identifier.endpage | - | en_US |
| dc.identifier.issn | 2210-271X | |
| dc.identifier.issue | - | en_US |
| dc.identifier.scopusquality | Q2 | |
| dc.identifier.startpage | - | en_US |
| dc.identifier.uri | https:/dx.doi.org/10.1016/j.comptc.2021.113291 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12451/8245 | |
| dc.identifier.volume | 1202 | en_US |
| dc.identifier.wos | WOS:000672860400002 | |
| dc.identifier.wosquality | Q4 | |
| dc.indekslendigikaynak | Web of Science | |
| dc.indekslendigikaynak | Scopus | |
| dc.language.iso | en | |
| dc.publisher | Elsevier B.V. | |
| dc.relation.ispartof | Computational and Theoretical Chemistry | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/embargoedAccess | |
| dc.subject | Adsorption | |
| dc.subject | BN Sheet | |
| dc.subject | C-BN Sheet | |
| dc.subject | DFT | |
| dc.subject | Methane Conversion Mechanism | |
| dc.title | Conversion of methane to methanol on C-doped boron nitride: A DFT study | |
| dc.type | Article |
