Dehydrogenation properties of LiBH4 modified by Mg from first-principles calculations

First-principles calculations were performed to investigate the dehydrogenation characteristics of LiBH4 modified by Mg. Our results show that Mg modification can destabilize LiBH4, by reducing the energy cost required for H-desorption. The decreased bonding strength between Li-B/H, the presence of semiconducting/metallic character as well as the formation of MgB bond are responsible for the destabilization of LiBH4. Mg-for-Li-substituted compound with rather low dehydrogenation energy exhibits good dehydrogenation performance.