Abstract
Calcium borohydride can reversibly store up to 9.6 wt% hydrogen; however, the material displays poor cyclability, generally associated with the formation of stable intermediate species. In an effort to understand the role of such intermediates on the hydrogen storage properties of Ca(BH 4) 2, calcium dodecahydro- closo-dodecaborate was isolated and characterized by diffraction and spectroscopic techniques. The crystal structure of CaB 12H 12 was determined from powder XRD data and confirmed by DFT and neutron vibrational spectroscopy studies. Attempts to dehydrogenate/hydrogenate mixtures of CaB 12H 12 and CaH 2 were made under conditions known to favor partial reversibility in calcium borohydride. However, up to 670 K no notable formation of Ca(BH 4) 2 (during hydrogenation) or CaB 6 (during dehydrogenation) occurred. It was demonstrated that the stability of CaB 12H 12 can be significantly altered using CaH 2 as a destabilizing agent to favor the hydrogen release.
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