特集
第一原理計算による水素貯蔵材料の理論設計
2007 年 32 巻 4 号 p. 27-34
詳細
2007 年 32 巻 4 号 p. 27-34
Thermodynamical stabilities of metal borohydrides, M(BH4)n, which are potential candidates for hydrogen storage materials due to their high gravimetric hydrogen density, have been investigated using the first-principles calculation based on density functional theory. The results indicate that the charge compensation by Mn+ is a key feature for the stability of the internal bonding of [BH4]− anion. A good correlation between the heats of formation and the Pauling electronegativities of cations is found for M(BH4)n. The intermediate phase during the hydrogen desorption reaction is also studied theoretically for LiBH4.
