2021•Molecular CatalysisRequires access

First-principles study on the mechanism of water-gas shift reaction on the Fe3O4 (111)-Fetet1

Xiaoyan Liu, Zeyu Ma, Yu Meng, Yajun Ma, Xiaodong Wen

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Key concepts: Water-gas shift reaction, Catalysis, Reaction mechanism, Chemistry, Mechanism (biology), Density functional theory, Polarization (electrochemistry), Activation energy