Theoretical study on hydrogen evolution reaction in transition metal borides

作     者：Xue Li Zi-Qi Li Han-Yu Liu Si-Yu Lu Xue Li;Zi-Qi Li;Han-Yu Liu;Si-Yu Lu

作者机构：Henan Institute of Advanced TechnologyGreen Catalysis Centerand College of ChemistryZhengzhou UniversityZhengzhou450001China International Center for Computational Method&SoftwareState Key Laboratory of Superhard MaterialsLaboratory of Physics and Technology for Advanced Batteries(Ministry of Education)College of PhysicsJilin UniversityChangchun130012China 

出 版 物：《Rare Metals》 (稀有金属（英文版）)

年 卷 期：2023年第42卷第6期

页      面：1808-1812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：financially supported by the National Natural Science Foundation of China(Nos.52122308 and 51973200) the Project of China Postdoctoral Science Foundation(No.2022M712909) the National Supercomputing Center in Zhengzhou 

主　　题：structure hydrogen boride 

摘      要：Given increasing energy demands and environmental pollution,it is highly desirable to design new hydrogen evolution reaction(HER)*** this study,we have performed high throughput screening of transition-metal borides(M2B)and Janus counterparts for appealing *** simulations showcase that the Pd_(2)B,PdPtB,PdIrB and PdAuB possess favorable HER performance with the different chemical nature and unique asymmetry structure.