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 Kai S.Exner

作者机构：University Duisburg-EssenFaculty of ChemistryTheoretical Inorganic ChemistryUniversitätsstraße 545141 EssenGermany Cluster of Excellence RESOLV44801 BochumGermany Center for Nanointegration(CENIDE)Duisburg-Essen47057 DuisburgGermany 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2023年第85卷第10期

页      面：288-290,I0009页

核心收录：

学科分类：081704[工学-应用化学] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 

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) 

主　　题：Electrocatalysis Volcano plot Descriptor approach Electrochemical interface Mean-field model 

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 *** considerations by electronic structure methods are key to identify potential material motifs for electrocatalytic processes at the solid/liquid *** 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 *** 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.