Building up a general selection strategy and catalytic performance prediction expressions of heteronuclear double-atom catalysts for N_(2)reduction

作     者：Yibo Wu Cheng He Wenxue Zhang Yibo Wu;Cheng He;Wenxue Zhang

作者机构：State Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and EngineeringXi'an Jiaotong UniversityXi'an 710049ShannxiChina School of Materials Science and EngineeringChang'an UniversityXi'an 710064ShannxiChina 

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

年 卷 期：2023年第82卷第7期

页      面：375-386,I0009页

核心收录：

学科分类：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：supports by the National Natural Science Foundation of China(NSFC,52271113) the Natural Science Foundation of Shaanxi Province,China(2020JM 218) the Fundamental Research Funds for the Central Universities(CHD300102311405) HPC platform,Xi’an Jiaotong University 

主　　题：Heteronuclear double-atom catalyst Nitrogen reduction reaction Density functional theory Prediction expression Selection strategy 

摘      要：The severe environmental problems and the demand for energy urgently require electrocatalysis to replace Haber-Bosch for the nitrogen reduction reaction(NRR).The descriptors and important properties of single-atom and homonuclear double-atom catalysts have been preliminarily explored,but the relationship between the inherent properties and catalytic activity of heteronuclear double-atom catalysts with better performance remains ***,it is very significant to explore the prediction expressions of catalytic activity of heteronuclear double-atom catalysts based on their inherent properties and find the rule for selecting catalytic ***,by summarizing the free energy for the key steps of NRR on 55 catalysts calculated through the first-principle,the expressions of predicting the free energy and the corresponding descriptors are deduced by the machine learning,and the strategy for selecting the appropriate catalytic center is *** selection strategy for the central atom of heteronuclear double-atom catalysts is that the atomic number of central B atom should be between group VB and VIIIB,and the electron difference between central A atom and B atom should be large enough,and the selectivity of NRR or hydrogen evolution reaction(HER)could be calculated through the prediction ***,five catalysts are screened to have low limiting potential and excellent selectivity,and are further analyzed by electron *** work explores the relationship between the inherent properties of heteronuclear double-atom catalysts and the catalytic activity,and puts forward the rules for selecting the heteronuclear double-atom catalytic center,which has guiding significance for the experiment.