Calcium borohydride for hydrogen storage: A computational study of Ca(BH4)2 crystal structures and the CaB2H x intermediate

Terry J. Frankcombe

    Research output: Contribution to journalArticlepeer-review

    24 Citations (Scopus)

    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 languageEnglish
    Pages (from-to)9503-9509
    Number of pages7
    JournalJournal of Physical Chemistry C
    Volume114
    Issue number20
    DOIs
    Publication statusPublished - 27 May 2010

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