Dimer-hydrogen adsorption process on borophene β12 surfaces for hydrogen storage application

Abstract

Based on density functional theory, we investigate the interaction of a hydrogen molecule in a borophene surface. The hydrogen molecule is shown to dissociate producing the most stable dimer configuration of hydrogenated borophene. The minimum energy pathway shows that the most stable configuration of dimer-hydrogenated borophene is para configuration, which hydrogen molecule dissociation to be exothermic with energy barrier of 0.97 eV, exists along the reaction pathways and hydrogen molecule desorption from borophene surface, to be endothermic. The study reveals the mechanism of dimer hydrogenation process for hydrogen storage application.