TY - JOUR
T1 - First-principles study on thermodynamical stability of metal borohydrides
T2 - Aluminum borohydride Al(BH4)3
AU - Miwa, Kazutoshi
AU - Ohba, Nobuko
AU - Towata, Shin ichi
AU - Nakamori, Yuko
AU - Züttel, Andreas
AU - Orimo, Shin ichi
N1 - Funding Information:
The authors would like to thank M. Aoki, T. Noritake, M. Matsumoto, H. -W. Li and S. Hyodo for valuable discussions. This study was partially supported by the New Energy and Industrial Technology Development Organization (NEDO), International Joint Research under the “Development for Safe Utilization and Infrastructure of hydrogen” Project (2005–2006).
PY - 2007/10/31
Y1 - 2007/10/31
N2 - 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].
AB - 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].
KW - Computer simulation
KW - Inorganic materials
KW - Thermodynamical properties
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U2 - 10.1016/j.jallcom.2006.11.140
DO - 10.1016/j.jallcom.2006.11.140
M3 - Article
AN - SCOPUS:35148835334
SN - 0925-8388
VL - 446-447
SP - 310
EP - 314
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
ER -