Theoretical study on hydrogen evolution reaction in transition metal borides

Abstract

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 (M 2 B) 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. To our surprise, PdIrB monolayer has an ultralow hydrogen adsorption free energy (Δ G H ) ranging from 6 to 92 meV for HER reaction, which is even comparable to that of Pt. Our current results may pave the way to design high‐performance and easy‐accessible HER catalysts.