C-H Bond Activation of Methane on M- and Mo-Zsm (M = Ag, Au, Cu, Rh and Ru) Clusters: a Density Functional Theory Study
| dc.authorid | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | |
| dc.authorscopusid | 22978916900 | |
| dc.authorscopusid | 6602188204 | |
| dc.authorwosid | Onal, Isik/Aag-6246-2019 | |
| dc.authorwosid | Fellah, Mehmet/Aak-4423-2021 | |
| dc.contributor.author | Fellah, Mehmet Ferdi | |
| dc.contributor.author | Onal, Isik | |
| dc.date.accessioned | 2025-05-10T17:26:03Z | |
| dc.date.available | 2025-05-10T17:26:03Z | |
| dc.date.issued | 2011 | |
| dc.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| dc.department-temp | [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 a study of C-H bond activation of methane on [(SiH3)(4)AlO4(M, MO)] (where M = Ag, Au, Cu, Rh and Ru) cluster models representing ZSM-5 surfaces. The following activity order of clusters with respect to their activation barriers could be qualitatively classified: Au >> Rh > Cu = Ru > Ag for metal-ZSM-5 clusters and Ag > Cu > Au >> Rh > Ru for Metal-O-ZSM-5 clusters. Therefore, activation barriers based on transition state calculations showed that Ag-O-, Cu-O- and Au-O-ZSM-5 clusters (4, 5, and 9 kcal/mol, respectively) are more active than all the other clusters for C-H bond activation of methane. (C) 2011 Elsevier B. V. All rights reserved. | en_US |
| dc.description.sponsorship | TUBITAK (Scientific and Technical Research Council of Turkey); METU | en_US |
| dc.description.sponsorship | This research was supported in part by TUBITAK (Scientific and Technical Research Council of Turkey) through TR-Grid e-Infrastructure Project. TR-Grid systems are hosted by TUBITAK ULAKBIM and Middle East Technical University (METU). Visit http://www.grid.org.tr for more information. This study was also partially supported by CENG HPC System of METU. | en_US |
| dc.description.woscitationindex | Science Citation Index Expanded - Conference Proceedings Citation Index - Science | |
| dc.identifier.doi | 10.1016/j.cattod.2011.04.001 | |
| dc.identifier.endpage | 59 | en_US |
| dc.identifier.issn | 0920-5861 | |
| dc.identifier.issn | 1873-4308 | |
| dc.identifier.issue | 1 | en_US |
| dc.identifier.scopus | 2-s2.0-79961021120 | |
| dc.identifier.scopusquality | Q1 | |
| dc.identifier.startpage | 52 | en_US |
| dc.identifier.uri | https://doi.org/10.1016/j.cattod.2011.04.001 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/11558 | |
| dc.identifier.volume | 171 | en_US |
| dc.identifier.wos | WOS:000293276700007 | |
| dc.identifier.wosquality | Q1 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier | en_US |
| dc.relation.ispartof | 9th Novel Gas Conversion Symposium -- MAY 31-JUN 04, 2010 -- Lyon, FRANCE | en_US |
| dc.relation.publicationcategory | Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Dft | en_US |
| dc.subject | Methane | en_US |
| dc.subject | C-H Bond Activation | en_US |
| dc.subject | Screening Of Catalytic Activity | en_US |
| dc.subject | Metal | en_US |
| dc.subject | Metal-Oxygen | en_US |
| dc.subject | Zsm-5 | en_US |
| dc.subject | Mfi | en_US |
| dc.title | C-H Bond Activation of Methane on M- and Mo-Zsm (M = Ag, Au, Cu, Rh and Ru) Clusters: a Density Functional Theory Study | en_US |
| dc.type | Conference Object | en_US |