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

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李闯a,b, 周惦武a, 彭平b, 万隆b   

  1. 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
  • 基金资助:


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

Li Chuanga,b, Zhou Dianwua, Peng Pingb, Wan Longb   

  1. 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