Electrochemical reactions at the electrode/solution interface:Theory and applications to water electrolysis and oxygen reduction |
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| Authors: | FANG YaHui & LIU ZhiPan Shanghai Key Laboratory of Molecular Catalysis Innovative Materials |
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| Institution: | FANG YaHui & LIU ZhiPan Shanghai Key Laboratory of Molecular Catalysis , Innovative Materials,Department of Chemistry,MOE Key Laboratory of Computational Physical Science,Fudan University,Shanghai 200433,China |
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| Abstract: | Theoretical simulations on complex electrochemical processes have been developed on the basis of the understanding in electrochemistry,which has benefited from quantum mechanics calculations.This article reviews the recent progress on the theory and applications in electrocatalysis.Two representative reactions,namely water electrolysis and oxygen reduction,are selected to illustrate how the theoretical methods are applied to electrocatalytic reactions.The microscopic nature of these electrochemical reaction... |
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| Keywords: | density functional theory electrode/solution interface water electrolysis oxygen reduction reaction review |
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