The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOx Catalyst

What's your occupation? The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo3VOx 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 (see picture).