First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3

Kazutoshi Miwa, Nobuko Ohba, Yuko Nakamori +3

The thermodynamical stability of $\mathrm{Al}(\mathrm{B}{\mathrm{H}}_4{)}_3$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtaine…