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

Kazutoshi Miwa, Nobuko Ohba, Shin ichi Towata, Yuko Nakamori, Andreas Züttel, Shin ichi Orimo

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31 Citations (Scopus)

Abstract

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 α- and β-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. Züttel, S. Orimo, Phys. Rev. B 74 (2006) 045126].

Original languageEnglish
Pages (from-to)310-314
Number of pages5
JournalJournal of Alloys and Compounds
Volume446-447
DOIs
Publication statusPublished - 2007 Oct 31

Keywords

  • Computer simulation
  • Inorganic materials
  • Thermodynamical properties

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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