Thermodynamical stability of calcium borohydride Ca(BH4)2

被引：150

作者：

Miwa, Kazutoshi ^{[1
]}

Aoki, Masakazu

Noritake, Tatsuo

Ohba, Nobuko

Nakamori, Yuko

Towata, Shin-ichi

Zuettel, Andreas

Orimo, Shin-ichi

机构：

[1] Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan

[2] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

[3] Univ Fribourg, Dept Phys, Perolles, Switzerland

[4] EMPA, Dept Environm Energy & Mobil, CH-8600 Dubendorf, Switzerland

来源：

PHYSICAL REVIEW B | 2006年 / 74卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.74.155122

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have prepared pure Ca(BH4)(2) without any solvent adducts and determined its structural parameters by powder x-ray diffraction measurement. The crystal structure of Ca(BH4)(2) is found to be orthorhombic with space group Fddd (No. 70). Using this structural information, the first-principles calculations have been performed to investigate the fundamental properties of Ca(BH4)(2). The interaction between Ca atoms and BH4 complexes has an ionic character while the internal bonding of BH4 is essentially covalent. It is confirmed that Ca(BH4)(2) obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in a previous study [Nakamori , Phys. Rev. B 74, 045126 (2006)].

引用

页数：5

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