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Acta Chimica Sinica >

2012 , Vol. 70 >Issue 01: 71 - 77

DOI: https://doi.org/10.6023/A1107041

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

  • LI Chuang ,
  • ZHOU Dian-Wu ,
  • PENG Ping ,
  • WAN Long
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  • 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 date: 2011-07-04

  Revised date: 2011-08-30

  Online 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).

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Abstract

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

Cite this article

LI Chuang , ZHOU Dian-Wu , 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 . DOI: 10.6023/A1107041

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