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

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

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

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

Kyushu University Platform of Inter/Transdisciplinary Energy Research

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	43-51
Journal	R&D Review of Toyota CRDL
Volume	44
Publication status	Published - 2013

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@article{bc897be543194c248bc664f03a7d975c,

title = "Thermodynamical stability and dehydriding property of calcium borohydride Ca(BH4)2",

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.",

author = "masakazu aoki and Kazutoshi Miwa and Tatsuo Noritake and Haiwen Li and Orimo, {Shin Ichi}",

year = "2013",

language = "English",

volume = "44",

pages = "43--51",

journal = "R&D Review of Toyota CRDL",

}

TY - JOUR

T1 - Thermodynamical stability and dehydriding property of calcium borohydride Ca(BH4)2

AU - aoki, masakazu

AU - Miwa, Kazutoshi

AU - Noritake, Tatsuo

AU - Li, Haiwen

AU - Orimo, Shin Ichi

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

M3 - Article

VL - 44

SP - 43

EP - 51

JO - R&D Review of Toyota CRDL

JF - R&D Review of Toyota CRDL

ER -

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

Abstract

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