Frankcombe, Terry2015-12-101932-7447http://hdl.handle.net/1885/59791Plane 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 areKeywords: Borohydrides; Computational studies; Hydrogen storage materials; Plane wave density functional theory; Space Groups; Calcium; Dehydrogenation; Density functional theory; Hydrogen storage201010.1021/jp10141092016-02-24