Theoretical calculation of the energy of formation of LiBH4
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Frankcombe, Terry; Kroes, G; Zuttel, Andreas
Description
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]
Collections | ANU Research Publications |
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Date published: | 2005 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/56419 |
Source: | Chemical Physics Letters |
DOI: | 10.1016/j.cplett.2005.02.017 |
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