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Angewandte Chemie - International Edition

Volumn 48, Issue 41, 2009, Pages 7630-7634

The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics: Application to the Mo3VO x catalyst

(3) Chenoweth, Kimberly b Van Duin, Adri C T c Goddard III, William A a

a California Institute of Technology (United States)

b SMITH COLLEGE (United States)

c The Pennsylvania State University (United States)

Author keywords

Heterogeneous catalysts; Molecular dynamics; Molybdenum; Reaxff; Vanadium

Indexed keywords

ATOMISTIC STRUCTURE; COMPUTATIONAL APPROACH; COORDINATION ENVIRONMENT; CRYSTALLOGRAPHIC SITES; DONOR-ACCEPTORS; HETEROGENEOUS CATALYSTS; METAL SITES; MOLECULAR DIFFUSION; MONTE CARLO; MULTIMETAL OXIDE; OXIDATION STATE; REAXFF;

CATALYSIS; EMPLOYMENT; MOLECULAR DYNAMICS; MOLYBDENUM; VANADIUM; VANADIUM ALLOYS;

CATALYST SELECTIVITY;

EID: 70349992660 PISSN: 14337851 EISSN: None Source Type: Journal
DOI: 10.1002/anie.200902574 Document Type: Article

Times cited : (62)

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