摘要
Given increasing energy demands and environmental pollution,it is highly desirable to design new hydrogen evolution reaction(HER)catalysts.In this study,we have performed high throughput screening of transition-metal borides(M2B)and Janus counterparts for appealing catalysts.The simulations showcase that the Pd_(2)B,PdPtB,PdIrB and PdAuB possess favorable HER performance with the different chemical nature and unique asymmetry structure.
出处
《Rare Metals》
SCIE
EI
CAS
CSCD
2023年第6期1808-1812,共5页
稀有金属（英文版）
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。
