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

Yun Kyung Shin, Hyunwook Kwak, Alex V. Vasenkov, Debasis Sengupta, Adri C.T. Van Duin

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Engineering & Materials Science

Chemical Compounds