Thermodynamic properties of LiAlH4 from first-principle calculations

ORAL

Abstract

The potential hydrogen-storage materials of LiAlH4, and Li3AlH6 have been studied by using density functional theory (at GGA level), and harmonic phonon approximation. The thermodynamic properties of these materials have been studied in detail. We found that the decomposition of LiAlH4 is not reversible, which may indicate that the direct synthesis of LiAlH4 may be not possible. The calculations indicate that Li3AlH6 can be used as a hydrogen-storage material under certain conditions. In addition, the phase diagram of these materials will be presented.

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Authors

  • Xuezhi Ke

    Department of Physics, University of Nevada, Las Vegas, NV 89154-4002, USA AND Department of Physics, East China Normal University, Shanghai 200062, Department of Physics, University of Nevada, Las Vegas, NV 89154-4002, USA

  • Changfeng Chen

    Department of Physics, University of Nevada, Las Vegas, Department of Physics, University of Nevada, Las Vegas, NV 89154-4002, USA