First-principles study on the stability of intermediate compounds of LiBH₄
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Ohba, Nobuko
Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
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Miwa, Kazutoshi
Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
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Aoki, Masakazu
Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
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Noritake, Tatsuo
Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
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Towata, Shin-ichi
Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
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Nakamori, Yuko
Institute for Materials Research, Tohoku University, Sendai, Japan
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Orimo, Shin-ichi
Institute for Materials Research, Tohoku University, Sendai, Japan
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Züttel, Andreas
Physics Department, University of Fribourg, Switzerland - Department of Environment, Energy and Mobility, EMPA, Dübendorf, Switzerland
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Published in:
- Physical Review B. - 2006, vol. 74, p. 075110
English
We report the results of the first-principles calculation on the intermediate compounds of LiBH₄. The stability of LiB₃H₈ and Li₂BnHn (n=5–12) has been examined with the ultrasoft pseudopotential method based on the density-functional theory. Theoretical prediction has suggested that monoclinic Li₂B₁₂H₁₂ is the most stable among the candidate materials. We propose the following hydriding (dehydriding) process of LiBH₄ via this intermediate compound: LiBH₄ <-> 1/2Li₂B₁₂H₁₂+5/6LiH+13/12H₂ <-> LiH+B+3/2H₂. The hydrogen content and enthalpy of the first reaction are estimated to be 10 mass % and 56 kJ/mol H₂, respectively, and those of the second reaction are 4 mass % and 125 kJ/mol H₂. They are in good agreement with experimental results of the thermal desorption spectra of LiBH₄. Our calculation has predicted that the bending modes for the Γ-phonon frequencies of monoclinic Li₂B₁₂H₁₂ are lower than that of LiBH₄, while stretching modes are higher. These results are very useful for the experimental search and identification of possible intermediate compounds.
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Physique
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Language
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Classification
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Physics
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/300168
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