First-principles study of a hydrogen storage material Beryllium borohydride

First-principles calculations were performed to investigate the structural, electronic, and hydrogen storage properties of Be(BH4)2 using density functional theory (DFT). First, we evaluate the structural stability of Be(BH4)2 hydrides using formation enthalpy calculations. The calculated lattice parameter of the Be(BH4)2 compound is in good agreement with the available experimental parameters. The study of the electronic band structure and density of states of this compound reveals that Be(BH4)2 is an insulator. In this regard, Be(BH4)2 has demonstrated its interest in hydrogen storage applications, despite its high hydrogen volume density of 125.13 g/L and a gravimetric hydrogen density of 20.83 wt %, exceeding that of the U.S. Department of Energy for 2025. Our study predicts the applicability of Be(BH4)2 hydride as promising solid-state hydrogen storage materials.