Abstract
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 essentially identical. Likewise, four proposed structures of β-Ca(BH4)2 are the same. The previously proposed CaB2H2 structure of space group Pnma is both structurally unstable and too high in energy to be a Ca(BH4) 2 dehydrogenation intermediate. A direct computational search failed to find a viable CaB2Hx candidate structure.
Original language | English |
---|---|
Pages (from-to) | 9503-9509 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry C |
Volume | 114 |
Issue number | 20 |
DOIs | |
Publication status | Published - 27 May 2010 |