Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface

Journal of the American Chemical Society

Volumn 128, Issue 34, 2006, Pages 11114-11123

  Fu, Hui ^a   Liu, Zhi Pan ^a   Li, Zhen Hua ^a   Wang, Wen Ning ^a   Fan, Kang Nian ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DEHYDROGENATION; FREE RADICALS; OXIDATION; PROBABILITY DENSITY FUNCTION; SINGLE CRYSTALS;

DENSITY FUNCTIONAL THEORY (DFT); INSERTION MECHANISM; PROPOXIDES;

AROMATIC HYDROCARBONS;

PROPANE;

ARTICLE; BINDING SITE; CATALYSIS; CRYSTAL STRUCTURE; CRYSTALLIZATION; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS; OXIDATIVE STRESS; SURFACE PROPERTY; THERMODYNAMICS;

EID: 33748077137     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0611745     Document Type: Article

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