Correlation between thermodynamical stabilities of metal borohydrides and cation electronegativites: First-principles calculations and experiments
- Nakamori, Yuko Institute for Materials Research, Tohoku University, Sendai, Japan
- Miwa, Kazutoshi Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
- Ninomiya, Akihito Institute for Materials Research, Tohoku University, Sendai, Japan
- Li, Haiwen Institute for Materials Research, Tohoku University, Sendai, Japan
- Ohba, Nobuko Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
- Towata, Shin-ichi Toyota Central Research and Development Laboratories, Nagakute, Aichi, Japan
- Züttel, Andreas Physics Department, University of Fribourg, Switzerland - EMPA, Department of Environment, Energy and Mobility, Dübendorf, Switzerland
- Orimo, Shin-ichi Institute for Materials Research, Tohoku University, Sendai, Japan
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28.07.2006
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…
- Faculty
- Faculté des sciences
- Department
- Physique
- Language
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 5983
- DOI 10.1103/PhysRevB.74.045126
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299997