An Oniom and Dft Study of Water Adsorption on Rutile Tio2 (110) Cluster
| dc.authorid | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | |
| dc.authorscopusid | 24780732800 | |
| dc.authorscopusid | 22978916900 | |
| dc.authorscopusid | 6602188204 | |
| dc.authorwosid | Onal, Isik/Aag-6246-2019 | |
| dc.authorwosid | Fellah, Mehmet/Aak-4423-2021 | |
| dc.contributor.author | Erdogan, Rezan | |
| dc.contributor.author | Fellah, Mehmet Ferdi | |
| dc.contributor.author | Onal, Isik | |
| dc.date.accessioned | 2025-05-10T16:49:06Z | |
| dc.date.available | 2025-05-10T16:49:06Z | |
| dc.date.issued | 2011 | |
| dc.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| dc.department-temp | [Erdogan, Rezan; 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 performed at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water adsorption on rutile TiO2 (110) surface represented by partially relaxed Ti25O37 ONIOM cluster. DFT calculations indicate that dissociative water adsorption is not favorable because of high activation barrier (23.2 kcal/mol). The adsorption energy and vibration frequency of both molecularly and dissociatively adsorbed water molecule on rutile TiO2 (110) surface compare well with the values reported in the literature. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 174-181, 2011 | 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 | 10.1002/qua.22400 | |
| dc.identifier.endpage | 181 | en_US |
| dc.identifier.issn | 0020-7608 | |
| dc.identifier.issue | 1 | en_US |
| dc.identifier.scopus | 2-s2.0-78249231733 | |
| dc.identifier.scopusquality | Q2 | |
| dc.identifier.startpage | 174 | en_US |
| dc.identifier.uri | https://doi.org/10.1002/qua.22400 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/1722 | |
| dc.identifier.volume | 111 | en_US |
| dc.identifier.wos | WOS:000284215500017 | |
| dc.identifier.wosquality | Q2 | |
| dc.language.iso | en | en_US |
| dc.publisher | Wiley-blackwell | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Dft | en_US |
| dc.subject | Oniom | en_US |
| dc.subject | Rutile | en_US |
| dc.subject | Water Adsorption | en_US |
| dc.title | An Oniom and Dft Study of Water Adsorption on Rutile Tio2 (110) Cluster | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication |