Unraveling the potential of transition metals as single atom catalyst in Graphene/WS2 van der Waals heterostructure for enhanced HER performance – A first principles study

Abstract

Hydrogen, renowned for its abundance and versatility, stands as a significant green energy alternative, especially when produced through water electrolysis. In this study, 2D/2D van der Waals heterostructure with graphene and WS2 monolayer (GW) is constructed as electrocatalyst for hydrogen evolution reaction (HER). The cohesive energy and the binding energy per area for the GW heterostructure are found to be −0.39 eV and −18.9 meV/Å2 which confirms the structural stability as well as the weak binding of two monolayers. Furthermore, ten 3d transition metals are introduced as single atom catalyst (SAC) in the GW heterostructure (TM@GW) to enhance the catalytic performance. The ΔGH* for all TM@GW shows that there is an enrichment in the HER performance by 47–96 % upon the introduction of SAC, showcasing the superiority of Zn@GW heterostructure with an overpotential of 80 mV and the lowest kinetic barrier of 0.51 eV for the Volmer-Tafel reaction. This investigation provides valuable insight for modeling both van der Waals heterostructures and SACs to enrich catalytic performance.