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Citation: LIANG Chu, LI Guang-Xu, LAN Zhi-Qiang, LIU Yi-Xin, WEI Wen-Lou, GUO Jin. Bond Characters and Thermodynamic Stabilities of LiAlH₄ and Li₃AlH₆[J]. Acta Physico-Chimica Sinica, ;2008, 24(04): 686-690. doi: 10.3866/PKU.WHXB20080424 shu

Bond Characters and Thermodynamic Stabilities of LiAlH₄ and Li₃AlH₆

1.
Key Laboratory of National Education Ministry for Nonferrous Metals and Materials Processing Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004, P. R. China

Received Date: 17 October 2007
Available Online: 21 January 2008

The electronic structures, formation enthalpies, and reaction enthalpies of Li-Al-H system complex were investigated using plane-wave pseudo-potential method based on density functional theory. Calculated cell parameters were in agreement with experiment. The interaction between Al and H atoms was strong covalent bond and the interaction between Li andHatoms was strong ionic bond in both LiAlH4 and Li3AlH6. The calculated reaction enthalpies for reactions (1) LiAlH4→1/3Li3AlH6+2/3Al+H2, (2) 1/3Li3AlH6→LiH+1/3Al+1/2H2, and (3) LiH+Al→LiAl+1/2H2 were 14.3, 14.9, and 50.9 kJ·mol-1 at 298 K, respectively, which were in agreement with experiment results.
- Li-Al-H complex; Electronic structure; Bond character; Thermodynamic stability
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Bond Characters and Thermodynamic Stabilities of LiAlH4 and Li3AlH6

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通讯作者: 陈斌, bchen63@163.com

Bond Characters and Thermodynamic Stabilities of LiAlH₄ and Li₃AlH₆