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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...

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Published in:Journal of the American Chemical Society Vol. 128; no. 34; pp. 11114 - 11124
Main Authors: Hui Fu, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian Fan
Format: Article
Published: American Chemical Society 8/30/2006
Subjects:
Propane
Dehydrogenation
Density functionals
Chemical bonds
Propene
Online Access:View this record in EBSCOhost