The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst
Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard III
2009Angewandte Chemie International Edition in English, 48(41), 7630-7634
Abstract
The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo_3VO_x multimetal oxide (MMO) catalyst. It provides insight into the oxidation state and coordination environment of the metal sites, identifies donor-acceptor networks in the catalyst, and predicts selectivity for molecular diffusion into channels of the framework.
Group Members
Cite this publication
Chenoweth, K., Duin, A. C. T. v., & III, W. A. G. (2009). The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst. *Angewandte Chemie International Edition in English*, *48*(41), 7630-7634.