Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst

Published 2015 View Full Article

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Title
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst
Authors
Keywords
-
Journal
ACS Catalysis
Volume 5, Issue 12, Pages 7226-7236
Publisher
American Chemical Society (ACS)
Online
2015-10-31
DOI
10.1021/acscatal.5b01766

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