Structure and Energetics of LiBH4 and Its Surfaces:  A First-Principles Study†

Qingfeng Ge*
Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901
J. Phys. Chem. A, 2004, 108 (41), pp 8682–8690
DOI: 10.1021/jp048829d
Publication Date (Web): June 10, 2004
Copyright © 2004 American Chemical Society
†

 Part of the “Gert D. Billing Memorial Issue”.

,
*

 To whom correspondence may be addressed. Email:  qge@chem.siu.edu. Fax:  618-453-6408.

Abstract

The structure and energetics of LiBH4 and its surfaces have been studied using the density functional theory (DFT) plane-wave method. The DFT relaxed bulk LiBH4 structure is in agreement with the synchrotron X-ray diffraction results. Four low-index surfaces, (100), (010), (001), and (101), have been created from the relaxed bulk structure. The (010), (100), and (101) surfaces were found to have a similar surface energy, 0.12 J/m2, and are significantly more stable than the (001) surface. The H vacancy formation energies on the low-energy surfaces have been found in a narrow range of 180−200 kJ/mol. The formation energy for the first H vacancy on the (001) surface is 165.8 kJ/mol and is the lowest among all the surfaces.

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History

  • Published In Issue October 14, 2004
  • Received March 16, 2004
    Revised May 3, 2004

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