Atomistic Elucidation of Sorption Processes in Hydrogen Evolution Reaction on a van der Waals Heterostructure

Abstract

Optimization of hydrogen evolution reaction (HER) on a catalytic surface is highly essential, and an atomistic elucidation of the key steps of HER in a given catalytic surface can provide better control for tuning productivity toward a hydrogen-based economy. However, the multistep nature of HER poses an important challenge in this regard and this has been further compounded in the recently developed atomic layer-based complex heterostructured HER catalysts. A multiscale approach toward this end can provide an efficient way of dissecting the likely contribution of each step. In this work, computer simulation has been used to study the first and last steps of HER on hexagonal boron nitride/graphene (hBN/G) vertical heterostructures. Using classical molecular dynamics simulation combined with enhanced sampling techniques, we atomistically map the complex hBN/G heterostructure for identifying the location of facile physical adsorption of protons on the heterostructure and facile desorption of evolved hydroge...