In: Physical Review B, 2006, vol. 74, p. 075110
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...
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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...
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In: Materials Science and Engineering B, 2004, vol. 108, p. 9-18
The challenge in the research on hydrogen storage materials is to pack hydrogen atoms or molecules as close as possible. Hydrogen absorbed in metals can reach a density of more than 150 kg m⁻³ (e.g. Mg₂FeH₆ or Al(BH₄)₃) at atmospheric pressure. For metallic hydrides, however, due to the large atomic mass of the transition metals the gravimetric hydrogen density is limited to less than...
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