Super-exchange effect induced by early 3d metal doping on NiFe_(2)O_(4)(001)surface for oxygen evolution reaction

作     者：Shuhao Wang Xinyan Liu Xiang Chen Kamran Dastafkan Zhong-Heng Fu Xin Tan Qiang Zhang Chuan Zhao Shuhao Wang;Xinyan Liu;Xiang Chen;Kamran Dastafkan;Zhong-Heng Fu;Xin Tan;Qiang Zhang;Chuan Zhao

作者机构：School of ChemistryThe University of New South WalesSydneyNSW 2052Australia Beijing Key Laboratory of Green Chemical Reaction Engineering and TechnologyDepartment of Chemical EngineeringTsinghua UniversityBeijing 100084China Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaChengdu 611731SichuanChina Integrated Materials Design LaboratoryDepartment of Applied MathematicsResearch School of PhysicsThe Australian National UniversityCanberraACT 2601Australia 

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

年 卷 期：2023年第78卷第3期

页      面：21-29,I0002页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the Australian Research Council(FT170100224,DP210103892,IC200100023) support from Tsinghua National Laboratory for Information Science and Technology for theoretical simulations 

主　　题：Oxygen evolution reaction NiFe spinel Oxidation states Super-exchange mechanism Density functional theory 

摘      要：Understanding the intrinsic activity of oxygen evolution reaction(OER) is crucial for catalyst *** date,different metal-doping strategies have been developed to achieve this,but the involving mechanisms remain ***,the electronic structure of the transition metal-doped NiFe_(2)O_(4)(001) surface is scrutinized for OER intrinsic activity using density functional theory *** 3d-orbital filling metals(Ti,V,Cr,Mn,and Co) are introduced as dopants onto A-and B-layers of the NiFe_(2)O_(4)(001) surface,and variation of oxidation states over Fe sites is observed on *** the magnetic moment and charge transfer of surface cation sites reveals that the variation of Fe oxidation states originates from the super-exchange effect and is influenced by the t2g-electron configuration of 3d metal *** trend governs the generation of highly-active Fe3+sites on the B-layer,the adsorption strength of OER intermediates,i.e.,*O and*OH,and therefore the intrinsic *** finding of super-exchange mechanism induced by 3d early metal doping offers insights into electronic structure tailoring strategies for improving the intrinsic activity of OER electrocatalysts.