Journal article

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
  • English
Classification
Physics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299997