☆ 4.8 Article

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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

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Journal

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 48, Issue 41, Pages 7630-7634

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.200902574

Keywords

heterogeneous catalysts; molecular dynamics; molybdenum; ReaxFF; vanadium

Categories

Chemistry, Multidisciplinary

Funding

  1. DOE-EFRC [DE-PS02-08ER15944]
  2. ARO-DARPA
  3. ONR-DARPA

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