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Correlation between thermodynamical stabilities of metal borohydrides and cation electronegativites: First-principles calculations and experiments

Nakamori, Yuko ; Miwa, Kazutoshi ; Ninomiya, Akihito ; Li, Haiwen ; Ohba, Nobuko ; Towata, Shin-ichi ; Züttel, Andreas ; Orimo, Shin-ichi

In: Physical Review B, 2006, vol. 74, p. 045126

The thermodynamical stabilities for the series of metal borohydrides M(BH₄)n (M=Li, Na, K, Cu, Mg, Zn, Sc, Zr, and Hf; n=1–4) have been systematically investigated by first-principles calculations. The results indicated that an ionic bonding between Mⁿ⁺ cations and [BH₄]⁻ anions exists in M(BH₄)n, and the charge...