کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1625952 1516429 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
First-principles study on thermodynamical stability of metal borohydrides: Aluminum borohydride Al(BH4)3
چکیده انگلیسی

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 −132−132 and −131−131  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].

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volumes 446–447, 31 October 2007, Pages 310–314
نویسندگان
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