Combining descriptor-based analyses and mean-field modeling of the electrochemical interface to comprehend trends of catalytic processes at the solid/liquid interface  

作　　者：Kai S.Exner 

机构地区：[1]University Duisburg-Essen,Faculty of Chemistry,Theoretical Inorganic Chemistry,Universitätsstraße 5,45141 Essen,Germany [2]Cluster of Excellence RESOLV,44801 Bochum,Germany [3]Center for Nanointegration(CENIDE)Duisburg-Essen,47057 Duisburg,Germany

出　　处：《Journal of Energy Chemistry》2023年第10期288-290,I0009,共4页能源化学（英文版）

基　　金：funding by the Ministry of Culture and Science of the Federal State of North Rhine-Westphalia(NRW Return Grant);funded by the CRC/TRR247:“Heterogeneous Oxidation Catalysis in the Liquid Phase”(Project number 388390466-TRR 247);the RESOLV Cluster of Excellence,funded by the Deutsche Forschungsgemeinschaft under Germany’s Excellence Strategy–EXC 2033–390677874–RESOLV;the Center for Nanointegration(CENIDE);supported by COST(European Cooperation in Science and Technology)。

摘　　要：Electrocatalysis is undergoing a renaissance due to its central importance for a sustainable energy economy,relying on green(electro-)chemical processes to harvest,convert,and store energy.Theoretical considerations by electronic structure methods are key to identify potential material motifs for electrocatalytic processes at the solid/liquid interface.Most commonly,heuristic concepts in the realm of materials screening by the compilation of volcano plots are used,which rely on a plethora of simplifications and approximations of the complex electrochemical interface.While the investigation of the catalytic processes at the solid/liquid interface mainly relies on descriptor-based approaches,in the present future article it is discussed that the inclusion of the liquid part of the interface by mean-field models is crucial to elevate screening approaches to the next level.

关 键 词：ELECTROCATALYSIS Volcano plot Descriptor approach Electrochemical interface Mean-field model 

分 类 号：O646[理学—物理化学] O643.32[理学—化学]