Periodic Density Functional Theory Study of Propane Oxidative Dehydrogenation over VO(001) Surface.
The oxidative dehydrogenation (ODH) of propane on single-crystal VO(001) is studied by periodic density functional theory (DFT) calculations. The energetics and pathways for the propane to propene conversion are determined. We show that (i) the C-H bond of propane can be activated by both the termin...
| Publicado en: | Journal of the American Chemical Society Vol. 128; no. 34; pp. 11114 - 11124 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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American Chemical Society
8/30/2006
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=22368428&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 22368428 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/30/2006 vid: 128 iid: 34 pid: 997 pub: American Chemical Society artinfo: ui: 22368428 10.1021/ja0611745 ppf: 11114 ppct: 10 formats: tig: atl: Periodic Density Functional Theory Study of Propane Oxidative Dehydrogenation over VO(001) Surface. aug: au: Hui Fu Zhi-Pan Liu Zhen-Hua Li Wen-Ning Wang Kang-Nian Fan affil: Contribution from the Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Center for Theoretical Chemical Physics, Department of Chemistry, Fudan University, Shanghai, 200433, China su: Propane Dehydrogenation Density functionals Chemical bonds Propene sug: subj: Propane Dehydrogenation Density functionals Chemical bonds Propene ab: The oxidative dehydrogenation (ODH) of propane on single-crystal VO(001) is studied by periodic density functional theory (DFT) calculations. The energetics and pathways for the propane to propene conversion are determined. We show that (i) the C-H bond of propane can be activated by both the terminal and the bridging lattice O atoms on the surface with similar activation energies. At the terminal O site both the radical and the oxo-insertion pathways are likely for the C-H bond activation, while only the oxo-insertion mechanism is feasible at the bridging O site. (ii) Compared to that at the terminal O site, the propene production from the propoxide at the bridging O site is much easier due to the weaker binding of propoxide at the bridging O. It is concluded that single-crystal VO(001) is not a good catalyst due to the terminal O being too active to release propene. It is expected that an efficient catalyst for the ODH reaction has to make a compromise between the ability to activate the C-H bond and the ability to release propene. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2006 holdings: @attributes: islocal: N |
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