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The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst
Author(s) -
Chenoweth Kimberly,
van Duin Adri C. T.,
Goddard William A.
Publication year - 2009
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200902574
Subject(s) - reaxff , catalysis , molecular dynamics , oxide , monte carlo method , metal , materials science , chemistry , nanotechnology , computational chemistry , metallurgy , mathematics , biochemistry , statistics , interatomic potential
What's your occupation? The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo 3 VO 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 (see picture).