Micro-mechanism investigation of hydrogen evolution reaction on anti-perovskite Ni3InN considering doping and strain effects

Abstract

Anti-perovskites are considered as promising high-efficiency catalysts for hydrogen evolution reaction (HER) due to their low cost, adjustable composition, and small water dissociation kinetic barriers. Accounting strain effects, transition metal doping effects and solvent effects, we calculate HER micro-mechanism on anti-perovskite Ni3InN and conclude that HER on Ni3InN can be divided into two steps, rapid proton adsorption at the Bridge site and favorable H2 desorption at the Hollow site. We obtained 2 doping elements (Pt and Ir) from 20 transition metal elements that can enhance HER catalytic performance of Ni3InN. It is worth noting that applying a certain strain is beneficial for the catalytic performance of some doped Ni3InN (e.g. +2 %, +1% for Pt), while harmful for others (e.g. Ir). Our work provides a new perspective for the application of anti-perovskites in HER, which is meaningful for the development of HER catalysts.