Correlation between thermodynamical stabilities of metal borohydrides and cation electronegativites: First-principles calculations and experiments
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Nakamori, Yuko
Institute for Materials Research, Tohoku University, Sendai, Japan
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Miwa, Kazutoshi
Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
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Ninomiya, Akihito
Institute for Materials Research, Tohoku University, Sendai, Japan
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Li, Haiwen
Institute for Materials Research, Tohoku University, Sendai, Japan
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Ohba, Nobuko
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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Züttel, Andreas
Physics Department, University of Fribourg, Switzerland - EMPA, Department of Environment, Energy and Mobility, Dübendorf, Switzerland
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Orimo, Shin-ichi
Institute for Materials Research, Tohoku University, Sendai, Japan
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Published in:
- Physical Review B. - 2006, vol. 74, p. 045126
English
The thermodynamical stabilities for the series of metal borohydrides <i>M</i>(BH₄)<sub><i>n</i></sub> (<i>M</i>=Li, Na, K, Cu, Mg, Zn, Sc, Zr, and Hf; <i>n</i>=1–4) have been systematically investigated by first-principles calculations. The results indicated that an ionic bonding between <i>M</i>ⁿ⁺ cations and [BH₄]⁻ anions exists in <i>M</i>(BH₄)<sub><i>n</i></sub>, and the charge transfer... Show more…
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Faculty
- Faculté des sciences
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Department
- 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/299997