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

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 potential application 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 ΔG(H*) of the interfaces becomes close to zero, which is optimal for the hydrogen evolution reaction. The results also demonstrate that ΔG(H*) decreases monotonically with 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.