First-Principles Calculation on Dehydrogenating Properties of LiBH4-X(X＝O,F,Cl)Systems

doi:10.6023/A1107041

Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (01): 71-77.DOI: 10.6023/A1107041 Previous Articles Next Articles

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LiBH₄-X(X＝O,F和Cl)体系解氢性能的第一原理计算

李闯^a,b, 周惦武^a, 彭平^b, 万隆^b

a. 湖南大学汽车车身先进设计制造国家重点实验室, 长沙 410082;
b. 湖南大学材料科学与工程学院, 长沙 410082

投稿日期:2011-07-04 修回日期:2011-08-30 发布日期:2012-02-25
通讯作者: 李闯 E-mail:lichuang4795@163.com
基金资助:
国家自然科学基金(No.51071065)和湖南大学汽车车身先进设计制造国家重点实验室自主课题(No.71075003)资助项目.

First-Principles Calculation on Dehydrogenating Properties of LiBH₄-X(X＝O,F,Cl)Systems

Li Chuang^a,b, Zhou Dianwu^a, Peng Ping^b, Wan Long^b

a. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082;
b. School of Materials Science and Engineering, Hunan University, Changsha 410082

Received:2011-07-04 Revised:2011-08-30 Published:2012-02-25
Supported by:
Project supported by the National Natural Science Foundation of China(No.51071065)and the Autonomous Subject of State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body(No.71075003).

Crystal structure,electronic structure and dehydrogenation properties of LiBH₄-X(X＝O,F,Cl) system have been studied by first-principles calculation based on density functional theory(DFT).The re-sults of heat of formation and hydrogen removal energy showed that O atom prefers to occupy the interstitial site,F atom replaces for H atom,while Cl atom substitutes the BH₄ unit.H atoms from the LiBH₄-O system can be easily released compared with LiBH₄ doped F and Cl atom.The dehydrogenation properties of LiBH₄ doped F and Cl were affected by the H atoms regional environment.After analysising the densities of states (DOS),Mulliken populations and the charge distribution,it was found that the effect of O,F and Cl on the dehydrogenation properties of LiBH₄ may attribute to the changes of the orbital hybridization of H s and B sp and the bond characteristics between BH₄ unit and Li atom.

Key words: first-principles calculation, LiBH₄, dehydrogenation property, electronic structure

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Li Chuang, Zhou Dianwu, Peng Ping, Wan Long. First-Principles Calculation on Dehydrogenating Properties of LiBH₄-X(X＝O,F,Cl)Systems[J]. Acta Chimica Sinica, 2012, 70(01): 71-77.

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LiBH₄-X(X＝O,F和Cl)体系解氢性能的第一原理计算

First-Principles Calculation on Dehydrogenating Properties of LiBH₄-X(X＝O,F,Cl)Systems

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LiBH4-X(X＝O,F和Cl)体系解氢性能的第一原理计算