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 journalArticlepeer-review

50 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 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).

Original languageEnglish (US)
Pages (from-to)7630-7634
Number of pages5
JournalAngewandte Chemie - International Edition
Volume48
Issue number41
DOIs
StatePublished - Sep 28 2009

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

Fingerprint Dive into the research topics of 'The ReaxFF monte carlo reactive dynamics method for predicting atomistic structures of disordered Ceramics: Application to the Mo<sub>3</sub>VO <sub>x</sub> catalyst'. Together they form a unique fingerprint.

Cite this