title: Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface.
abstract: The oxidative dehydrogenation (ODH) of propane on single-crystal V(2)O(5)(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 V(2)O(5)(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.
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Center for Theoretical Chemical Physics, Department of Chemistry, Fudan University, Shanghai, 200433, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Fu
authors.forename: Zhi-Pan
authors.initials: ZP
authors.lastname: Liu
authors.forename: Zhen-Hua
authors.initials: ZH
authors.lastname: Li
authors.forename: Wen-Ning
authors.initials: WN
authors.lastname: Wang
authors.forename: Kang-Nian
authors.initials: KN
authors.lastname: Fan