Electrochemical reactions at the electrode/solution interface:Theory and applications to water electrolysis and oxygen reduction  

作　　者：Fang, Ya Hui  Liu, Zhi Pan 

机构地区：[1] Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China

出　　处：《Science China Chemistry》2010年第3期542-551,共10页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos 20825311, 20773026, and 20721063);Sci & Tech Comm of Shanghai Municipality (08DZ2270500);Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institute of Higher Learning

摘　　要：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 reactions under the applied potentials is described and the understanding of the reactions is summarized.The thermodynamics and kinetics of the electrochemical reactions affected by the interplay of the electrochemical potential,the bonding strength and the local surface structure are addressed at the atomic level.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 reactions under the applied potentials is described and the understanding of the reactions is summarized.The thermodynamics and kinetics of the electrochemical reactions affected by the interplay of the electrochemical potential,the bonding strength and the local surface structure are addressed at the atomic level.

关 键 词：density FUNCTIONAL THEORY electrode/solution interface water ELECTROLYSIS OXYGEN reduction REACTION review 

分 类 号：O6[理学—化学]