Hydrogen evolution reaction at the interfaces of two-dimensional lateral heterostructures: A first-principles study

Abstract

Owing to the synergetic effects of different two-dimensional (2D) materials, 2D heterostructures have recently attracted much attention in the field of catalysis. We present a first-principles study of hydrogen adsorption on the lateral heterostructure of graphene and h-BN, and its potentialapplication in the hydrogen evolution reaction. The density functional theory calculations in this study show that substantial charge transfer occurs at the heterostructure interfaces, which can enhance the H adsorption on the interfacial atoms. Consequently, the adsorption free energy ΔGH∗ of the interfaces becomes close to zero, which is optimal for the hydrogen evolution reaction. The results also demonstrate that ΔGH∗ decreases monotonicallywith increase in the p-band center, indicating that s-p hybridization plays a crucial role in determining the adsorption strength. These findings are expected to be broadly applicable to other 2D lateral heterostructures, providing a new strategy for hydrogen production.