Simultaneous integration of Fe clusters and NiFe dual single atoms in nitrogen-doped carbon for oxygen reduction reaction

作     者：Jirong Bai Yuebin Lian Yaoyao Deng Mei Xiang Peng Xu Quanfa Zhou Yawen Tang Yaqiong Su Jirong Bai;Yuebin Lian;Yaoyao Deng;Mei Xiang;Peng Xu;Quanfa Zhou;Yawen Tang;Yaqiong Su

作者机构：Research Center of Secondary Resources and EnvironmentSchool of Chemical Engineering and MaterialsChangzhou Institute of TechnologyChangzhou 213022China Jiangsu Key Laboratory of New Power BatteriesSchool of Chemistry and Materials ScienceNanjing Normal UniversityNanjing 210023China School of ChemistryEngineering Research Center of Energy Storage Materials and Devices of Ministry of EducationNational Innovation Platform(Center)for Industry-Education Integration of Energy Storage TechnologyXi’an Jiaotong UniversityXi’an 710049China 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2024年第17卷第4期

页      面：2291-2297页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(No.22202020) the Natural Science Foundation of Changzhou City(No.CJ20210134) 

主　　题：NiFe dual single atoms Fe clusters OH*adsorption energy oxygen reduction reaction 

摘      要：Atomically-dispersed iron-based electrocatalysts are promising substitutes for noble metal electrocatalysts because of excellent performance in oxygen reduction reaction(ORR).Rationally modulating the local coordination environment of the Fe site and optimizing the binding energy of oxygen reduction intermediates are effective strategies to optimize ORR ***,we report a new method in which Ni is introduced to construct NiFe dual single atoms and iron nanoclusters loaded on the nitrogen-doped carbon with a highly porous *** design plays a synergistic role of dual single atoms and clusters,optimizes the 3d orbital and Fermi level of Fe,breaks the symmetrical structure of Fe-N_(4),and effectively improves the adsorption/desorption behavior of the oxygen-containing *** tests show FeNCs/NiFeSAs-NC has an excellent intrinsic *** calculations show the oxygen-containing species on the Ni active site will move to the middle of NiFe(bridge site connection)after optimization and that the key step is OH desorption,with a reaction energy of 0.27 *** electron exchange between NiFe-N6 and Fe-cluster is very strong,further indicating the introduction of Ni species and Fe clusters has a regulatory effect on the electronic structure of Fe-N_(4).