Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst
Author:
Affiliation:
1. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States
2. CFD Research Corporation, Huntsville, Alabama 35806, United States
Funder
U.S. Department of Energy
Publisher
American Chemical Society (ACS)
Subject
Catalysis,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acscatal.5b01766
Reference48 articles.
1. Alumina-supported chromium-based mixed-oxide catalysts in oxidative dehydrogenation of isobutane to isobutene
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3. Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts
4. Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster
5. Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies
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