Thermodynamical stability and dehydriding property of calcium borohydride Ca(BH4)2

masakazu aoki, Kazutoshi Miwa, Tatsuo Noritake, Haiwen Li, Shin Ichi Orimo

Research output: Contribution to journalArticle

Abstract

We report our theoretical and experimental studies on the thermodynamical stability and dehydriding property of Ca(BH4)2. The polymorphic crystal structures of Ca(BH4)2 have been investigated by the synchrotron powder X-ray diffraction measurement. Using the structural information, the first-principles calculations have been performed to investigate the fundamental properties of Ca(BH4)2. The dehydriding reaction is predicted to be
Ca(BH4)2→2/3CaH2+1/3CaB6+10/3H2
, which is supported by the thermogravimetric analysis and the pressure-composition (p-c) isotherm measurement.
Original languageEnglish
Pages (from-to)43-51
JournalR&D Review of Toyota CRDL
Volume44
Publication statusPublished - 2013

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Crystallization
Synchrotrons
X ray powder diffraction
Isotherms
Thermogravimetric analysis
Crystal structure
Chemical analysis
calcium borohydride

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Thermodynamical stability and dehydriding property of calcium borohydride Ca(BH4)2. / aoki, masakazu; Miwa, Kazutoshi; Noritake, Tatsuo; Li, Haiwen; Orimo, Shin Ichi.

In: R&D Review of Toyota CRDL, Vol. 44, 2013, p. 43-51.

Research output: Contribution to journalArticle

aoki, masakazu ; Miwa, Kazutoshi ; Noritake, Tatsuo ; Li, Haiwen ; Orimo, Shin Ichi. / Thermodynamical stability and dehydriding property of calcium borohydride Ca(BH4)2. In: R&D Review of Toyota CRDL. 2013 ; Vol. 44. pp. 43-51.
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abstract = "We report our theoretical and experimental studies on the thermodynamical stability and dehydriding property of Ca(BH4)2. The polymorphic crystal structures of Ca(BH4)2 have been investigated by the synchrotron powder X-ray diffraction measurement. Using the structural information, the first-principles calculations have been performed to investigate the fundamental properties of Ca(BH4)2. The dehydriding reaction is predicted to be Ca(BH4)2→2/3CaH2+1/3CaB6+10/3H2, which is supported by the thermogravimetric analysis and the pressure-composition (p-c) isotherm measurement.",
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