Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts

Journal of Physical Chemistry C

Volumn 112, Issue 37, 2008, Pages 14645-14654

  Chenoweth, Kimberly ^a   Van Duin, Adri C T ^a   Persson, Petter ^a   Cheng, Mu Jeng ^a   Oxgaard, Jonas ^a   Goddard III, William A ^b  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CONDENSED PHASES; CONDENSED-PHASE; FORCE FIELD PARAMETERS; OXIDATION STATES; OXIDATIVE DEHYDROGENATION; QUANTUM MECHANICS; REACTIVE FORCE FIELDS; SMALL CLUSTERS; TRAINING SETS; VANADIUM OXIDE CATALYSTS; VANADIUM OXIDE CLUSTERS;

CATALYSIS; CATALYSTS; DEHYDROGENATION; HYDROCARBONS; ORGANIC COMPOUNDS; OXIDES; QUANTUM THEORY; SYSTEM STABILITY; TRANSITION METALS; VANADIUM ALLOYS;

VANADIUM COMPOUNDS;

EID: 53149142090     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp802134x     Document Type: Article

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