A Density Functional Theory Study of Oxidation of Benzene To Phenol by N2o on Fe- and Co-Zsm Clusters
| dc.authorid | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | |
| dc.authorscopusid | 22978916900 | |
| dc.authorscopusid | 6602188204 | |
| dc.authorwosid | Fellah, Mehmet/Aak-4423-2021 | |
| dc.authorwosid | Onal, Isik/Aag-6246-2019 | |
| dc.contributor.author | Fellah, Mehmet Ferdi | |
| dc.contributor.author | Onal, Isik | |
| dc.date.accessioned | 2025-05-10T17:59:28Z | |
| dc.date.available | 2025-05-10T17:59:28Z | |
| dc.date.issued | 2009 | |
| dc.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| dc.department-temp | [Fellah, Mehmet Ferdi; Onal, Isik] Middle E Tech Univ, Dept Chem Engn, TR-06531 Ankara, Turkey; [Fellah, Mehmet Ferdi] Yuzuncu Yil Univ, Dept Chem Engn, TR-65080 Van, Turkey | en_US |
| dc.description | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | en_US |
| dc.description.abstract | Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)(4)AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces. The catalytic cycle steps are completed for both Fe-ZSM-5 and Co-ZSM-5 clusters. The general trend of the results that were obtained in terms of activation barriers for the Fe-ZSM-5 cluster is in agreement with the experimental and theoretical literature. It was observed that the phenol formation step is the rate-limiting step for both clusters and Co-ZSM-5 surface has a lower activation barrier than the Fe-ZSM-5 surface (i.e. 35.82 kcal/mol vs. 45.59 kcal/mol, respectively). | en_US |
| dc.description.sponsorship | TUBITAK | en_US |
| dc.description.sponsorship | This research was supported in part by TUBITAK through TR-Grid e-Infrastructure Project. TR-Grid systems are hosted by TUBITAK ULAKBIM and Middle East Technical University. Visit http://www.grid.org.tr for more information. | en_US |
| dc.description.woscitationindex | Science Citation Index Expanded | |
| dc.identifier.doi | 10.3906/kim-0809-24 | |
| dc.identifier.endpage | 345 | en_US |
| dc.identifier.issn | 1300-0527 | |
| dc.identifier.issn | 1303-6130 | |
| dc.identifier.issue | 3 | en_US |
| dc.identifier.scopus | 2-s2.0-69549127678 | |
| dc.identifier.scopusquality | Q3 | |
| dc.identifier.startpage | 333 | en_US |
| dc.identifier.trdizinid | 91752 | |
| dc.identifier.uri | https://doi.org/10.3906/kim-0809-24 | |
| dc.identifier.uri | https://search.trdizin.gov.tr/en/yayin/detay/91752/a-density-functional-theory-study-of-oxidation-of-benzene-to-phenol-by-dollarn2odollar-on-fe-and-co-zsm-5-clusters | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/20537 | |
| dc.identifier.volume | 33 | en_US |
| dc.identifier.wos | WOS:000268452100003 | |
| dc.identifier.wosquality | Q4 | |
| dc.language.iso | en | en_US |
| dc.publisher | Tubitak Scientific & Technological Research Council Turkey | en_US |
| dc.relation.ispartof | Turkish Journal of Chemistry | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Dft | en_US |
| dc.subject | Benzene Oxidation | en_US |
| dc.subject | Phenol | en_US |
| dc.subject | N2O | en_US |
| dc.subject | Fe-Zsm-5 | en_US |
| dc.subject | Co-Zsm-5 | en_US |
| dc.title | A Density Functional Theory Study of Oxidation of Benzene To Phenol by N2o on Fe- and Co-Zsm Clusters | en_US |
| dc.type | Article | en_US |