Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer

We studied the hydrogen adsorption on surface of a covalently bonded bilayer borophene-graphene heterostructure decorated with Pt, Ni, Ag, and Cu atoms. Due to its structure, combines borophene activity mechanical stability graphene. Based density functional theory calculations, we determined energies preferred sites these metal atoms heterostructure’s surface. Since boron in different positions can have reactivities respect atoms, considered seven possible positions. According our all three metals adsorb top position above atom demonstrate catalytic activity. Among considered, copper had best characteristics. Copper-decorated possesses feasible near-zero overpotential for evolution reaction. However, is unstable compression. Small deformations lead irreversible structural changes system. Thus, compression cannot be used as an effective mechanism additional potential reduction.