First-principles Study of Dehydrogenation Characteristics of LiAlH4 with Dopant Fe

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2012, Vol. 29 ›› Issue (2): 297-302.

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First-principles Study of Dehydrogenation Characteristics of LiAlH₄ with Dopant Fe

WANG Qing^1,2, DANG Wenqiang², DU Rui², DAI Jianfeng^1,2, LI Weixue^1,2

1. Lanzhou University of Technology, State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou 730050, China;
2. School of Science, Lanzhou University of Technology, Lanzhou 730050, China

Received:2011-04-02 Revised:2011-09-16 Online:2012-03-25 Published:2012-03-25

Abstract

Abstract: With plane-wave pseudo-potential method of first-principles,effect of dopant Fe on dehydrogenation characteristics of LiAlH₄ and mechanism were studied.Dopant formation energy,electronic density of states and dissociation energy of H were investigated.Bonding state and structure-stability of the crystal were analyzed.It indicates that as Fe occupied an interstitial site,an Al site or an Li site,dehydrogenation properties of LiAlH₄ were improved.Fe tended to occupy the interstitial site.Analysis on electronic structure reveals that there exist strong interactions between a dopant Fe and its nearest neighbouring Al atoms as Fe occupied an interstitial site.Meanwhile,interaction between a dopant Fe and its nearest neighbouring H atoms is also considerably strong.Stability of the [AIH₄] ligand is distorted.Therefore,dehydrogenation properties of LiAlH₄ are improved.In general,dopant Fe improve dehydrogenation properties of LiAlH₄,which is consistent with experimental observations.

Key words: first-principles, LiAlH₄, Fe, dehydrogenation

CLC Number:

O641

WANG Qing, DANG Wenqiang, DU Rui, DAI Jianfeng, LI Weixue. First-principles Study of Dehydrogenation Characteristics of LiAlH₄ with Dopant Fe[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2012, 29(2): 297-302.

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First-principles Study of Dehydrogenation Characteristics of LiAlH₄ with Dopant Fe

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