First-principles study on thermodynamical stability of metal borohydrides:: Aluminum borohydride Al(BH4)3

JOURNAL OF ALLOYS AND COMPOUNDS

卷:446

Article; Proceedings Paper

Miwa, Kazutoshi ; Ohba, Nobuko ; Towata, Shin-ichi ; Nakamori, Yuko ; Zuettel, Andreas ; Orimo, Shin-ichi

关键词: inorganic materials;    thermodynamical properties;    computer simulation;   

DOI  :  10.1016/j.jallcom.2006.11.140

来源: Elsevier

【 摘 要 】

The thermodynamical stability of Al(BH4)(3) has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and -131 kJ/mol without the zero-point energy corrections for alpha- and beta-Al(BH4)(3), respectively, which are made up of discrete molecular Al(BH4)(3) units. The energy difference between the solid phases and the isolated molecule is only about 10 kJ/mol. An analysis of the electronic structure also suggests the weak interaction between Al(BH4)(3) molecules in the solid phases. It is confirmed that Al(BH4)(3) obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in our previous study [Y. Nakamori, K. Miwa, A. Ninomiya, H.-W. Li, N. Ohba, S. Towata, A. Zuttel, S. Orimo, Phys. Rev. B 74 (2006) 045126]. (C) 2006 Elsevier B.V. All rights reserved.

【 授权许可】

Free