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

Kimberly Chenoweth; Adri C.T. Van Duin; William A. Goddard

doi:10.1002/anie.200902574

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

Kimberly Chenoweth, Adri C.T. Van Duin, William A. Goddard

Research output: Contribution to journal › Article › peer-review

63 Scopus citations

Abstract

What's your occupation? 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 (see picture).

Original language	English (US)
Pages (from-to)	7630-7634
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	48
Issue number	41
DOIs	https://doi.org/10.1002/anie.200902574
State	Published - Sep 28 2009

All Science Journal Classification (ASJC) codes

Catalysis
General Chemistry

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10.1002/anie.200902574

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abstract = "What's your occupation? The ReaxFF computational approach is used to resolve partial or mixed occupation of crystallographic sites of the Mo 3VOx 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).",

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

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