The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo_3VO_x Catalyst

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