Electronic structure and energetics of the quaternary hydride Li4BN3H10

被引：43

作者：

Herbst, J. F. ^{[1
]}

Hector, L. G., Jr. ^{[1
]}

机构：

[1] GM Corp, Ctr Res & Dev, Mat & Proc Lab, Warren, MI 48090 USA

来源：

APPLIED PHYSICS LETTERS | 2006年 / 88卷 / 23期

关键词：

D O I：

10.1063/1.2210083

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Li4BN3H10 has been synthesized recently from LiNH2/LiBH4 mixtures and its crystal structure determined. We have calculated the electronic structure of this complex hydride and investigated its thermodynamic stability and decomposition energetics. We find that its enthalpy of formation is -708 kJ/mole with respect to the elemental constituents and -8 kJ/mole relative to a 3:1 molar LiNH2/LiBH4 mixture, in qualitative agreement with experiment. Reaction enthalpies computed for several decomposition pathways suggest Li4BN3H10 -> Li3BN2 + 1/2Li(2)NH + 1/2LNH(3) + 4H(2) as the likely dehydriding route. (c) 2006 American Institute of Physics.

引用

页数：3

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