Theoretical calculation of the energy of formation of LiBH4
We report density functional theory calculations on the energy of LiBH 4, relative to solid B and LiH and gaseous H2. The calculated energy is -71.3 (-76.1) kJ/mol H2 which can be approximately corrected for zero-point energy to give an enthalpy of -52 (-57) kJ/mol H2 at the PW91 (LDA) level, smaller than but similar to the experimental value of -68.9 kJ/mol H2. Calculations on four different LiBH4 phases indicate that alternative phases are not accessible at low temperatures without applying...[Show more]
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|Source:||Chemical Physics Letters|
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