A Density Functional Theory Study of Ethylene Adsorption on Ni10(111), Ni13(100) and Ni10(110) Surface Cluster Models and Ni13 Nanocluster
| dc.authorid | Fellah, Mehmet Ferdi/0000-0001-6314-3365 | |
| dc.authorscopusid | 36005020100 | |
| dc.authorscopusid | 22978916900 | |
| dc.authorscopusid | 6602188204 | |
| dc.authorwosid | Onal, Isik/Aag-6246-2019 | |
| dc.authorwosid | Fellah, Mehmet/Aak-4423-2021 | |
| dc.contributor.author | Yilmazer, Nusret Duygu | |
| dc.contributor.author | Fellah, Mehmet Ferdi | |
| dc.contributor.author | Onal, Isik | |
| dc.date.accessioned | 2025-05-10T16:49:28Z | |
| dc.date.available | 2025-05-10T16:49:28Z | |
| dc.date.issued | 2010 | |
| dc.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| dc.department-temp | [Yilmazer, Nusret Duygu; 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 | Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d, p) in Gaussian' 03 software. It was found that ethylene has adsorbed molecularly on all clusters with pi adsorption mode. Relative energy values were calculated to be -50.86 kcal/mol, -20.48 kcal/mol, -32.44 kcal/mol and -39.27 kcal/mol for Ni-13 nanocluster, Ni-10(1 1 1), Ni-13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni-10(1 1 1), Ni-13(1 0 0) and Ni-10(1 1 0) cluster models and Ni-13 nanocluster are compared with each other. (C) 2010 Elsevier B.V. All rights reserved. | 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 | 10.1016/j.apsusc.2010.03.067 | |
| dc.identifier.endpage | 5093 | en_US |
| dc.identifier.issn | 0169-4332 | |
| dc.identifier.issue | 16 | en_US |
| dc.identifier.scopus | 2-s2.0-77950955934 | |
| dc.identifier.scopusquality | Q1 | |
| dc.identifier.startpage | 5088 | en_US |
| dc.identifier.uri | https://doi.org/10.1016/j.apsusc.2010.03.067 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/1853 | |
| dc.identifier.volume | 256 | en_US |
| dc.identifier.wos | WOS:000276929600040 | |
| dc.identifier.wosquality | Q1 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier Science Bv | 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 | Ni Nanocluster | en_US |
| dc.subject | (111) | en_US |
| dc.subject | (110) | en_US |
| dc.subject | (100) | en_US |
| dc.subject | Surface Cluster Model | en_US |
| dc.subject | Dft | en_US |
| dc.subject | Ethylene Adsorption | en_US |
| dc.subject | Coordination Number | en_US |
| dc.title | A Density Functional Theory Study of Ethylene Adsorption on Ni10(111), Ni13(100) and Ni10(110) Surface Cluster Models and Ni13 Nanocluster | en_US |
| dc.type | Article | en_US |