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    Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics

    Access Status
    Fulltext not available
    Authors
    Buckley, A.
    Carter, Damien
    Sheppard, Drew
    Buckley, Craig
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Buckley, A. and Carter, D. and Sheppard, D. and Buckley, C. 2012. Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics. Journal of Physical Chemistry C 116 (33): pp. 17985-17990.
    Source Title
    Journal of Physical Chemistry C
    Additional URLs
    http://pubs.acs.org/doi/abs/10.1021/jp306613t
    ISSN
    1932-7447
    URI
    http://hdl.handle.net/20.500.11937/35096
    Collection
    • Curtin Research Publications
    Abstract

    Density functional theory calculations have been performed on a range of magnesium and magnesium hydride nanoclusters to examine the 1 bar desorption temperatures. The vibrational entropies and enthalpies are calculated for each cluster, within the harmonic approximation, which permits calculation of the desorption Gibbs free energy of reaction. For the bulk system, good agreement is found with experiment for the desorption temperature and a range of structural and electronic properties. For the nanoparticulate systems, we report binding energies, along with desorption reaction entropies and enthalpies. The finite-temperature effects on the vibrational energies of all system sizes are examined, and the findings suggest that the harmonic approximation is too restricted to account for the experimentally observed reductions in the nanoparticulate reaction enthalpies.

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