Oxidation of Benzene To Phenol by N2o on an Fe2+-Zsm Cluster: a Density Functional Theory Study
| dc.authorid | Van Santen, Rutger/0000-0003-1835-4520 | |
| dc.authorid | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | |
| dc.authorscopusid | 22978916900 | |
| dc.authorscopusid | 55520631100 | |
| dc.authorscopusid | 6602188204 | |
| dc.authorwosid | Van Santen, Rutger/B-4771-2013 | |
| dc.authorwosid | Onal, Isik/Aag-6246-2019 | |
| dc.authorwosid | Fellah, Mehmet/Aak-4423-2021 | |
| dc.contributor.author | Fellah, Mehmet Ferdi | |
| dc.contributor.author | van Santen, Rutger A. | |
| dc.contributor.author | Onal, Isik | |
| dc.date.accessioned | 2025-05-10T17:19:58Z | |
| dc.date.available | 2025-05-10T17:19:58Z | |
| dc.date.issued | 2009 | |
| dc.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| dc.department-temp | [van Santen, Rutger A.] Eindhoven Univ Technol, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands; [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 | Van Santen, Rutger/0000-0003-1835-4520; Fellah, Mehmet Ferdi/0000-0001-6314-3365 | en_US |
| dc.description.abstract | Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe2+-ZSM-5 cluster. The catalytic cycle has been studied oil a model [Si6Al2O9H14Fe] cluster. It is found that Fe2+ is preferred over Fe1+ as a site for phenol oxidation. A high desorption value of 126.4 kJ/mol suggests that at low temperature phenol desorption is the rate limiting step on the Fe2+-ZSM-5 cluster. It competes with the N2O decomposition step. The computed activation energy for phenol desorption is in good agreement with the experimental activation energy value of 125.94 kJ/mol reported in the literature for benzene oxidation to phenol by N2O on Fe-ZSM-5. | en_US |
| dc.description.woscitationindex | Science Citation Index Expanded | |
| dc.identifier.doi | 10.1021/jp904224h | |
| dc.identifier.endpage | 15313 | en_US |
| dc.identifier.issn | 1932-7447 | |
| dc.identifier.issn | 1932-7455 | |
| dc.identifier.issue | 34 | en_US |
| dc.identifier.scopus | 2-s2.0-69549108641 | |
| dc.identifier.scopusquality | Q2 | |
| dc.identifier.startpage | 15307 | en_US |
| dc.identifier.uri | https://doi.org/10.1021/jp904224h | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/9959 | |
| dc.identifier.volume | 113 | en_US |
| dc.identifier.wos | WOS:000269017600027 | |
| dc.identifier.wosquality | Q2 | |
| dc.language.iso | en | en_US |
| dc.publisher | Amer Chemical Soc | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.title | Oxidation of Benzene To Phenol by N2o on an Fe2+-Zsm Cluster: a Density Functional Theory Study | en_US |
| dc.type | Article | en_US |