Calcium Borohydride for Hydrogen Storage: A Computational Study of Ca(BH 4 ) 2 Crystal Structures and the CaB 2 H x Intermediate
Plane wave density functional theory calculations have been performed to study the potential hydrogen storage material Ca(BH4)2 and the proposed CaB2Hx dehydrogenation intermediate. It is shown that three different published structures of β-Ca(BH 4)2 are
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