LAUSR

Abstract Hydrogen (H2) being, pure source of energy with high energy capacity is an excellent candidate for the energy future resource. In this study, we systematically investigate the H2 storage capacity of pristine, nitrogen (N)-decorated and N-doped borophene sheets by means of first-principles calculations based on density functional theory (DFT). Semi-empirical dispersion correction (D2) has also been incorporated in all calculations for the consideration of the long-range interaction. The adsorption site, adsorption energy, electronic structure, charge transfer and hydrogen storage performance of pristine, N-decorated and N-doped borophene sheets are discussed in detail. N atom binds strongly with borophene sheet without the issue of clustering. The decoration of N atom significantly enhances the H2 adsorption strength of borophene sheet compared to the pristine one. Further insight into the interaction of H2 with considered systems is elaborated by calculating projected density of states (PDOS) and charge density plots. Our calculation shows that N-doped and N-decorated borophene sheets achieve 1.51 wt% and 6.22 wt% gravimetric density, respectively for the H2 storage.