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  • Role of Lithium Vacancies in Accelerating the Dehydrogenation Kinetics on a LiBH4(010) Surface: An Ab Initio Study

    Author(s)
    Du, AJ
    Smith, Sean C
    Yao, XD
    Lu, GQ
    Griffith University Author(s)
    Yao, Xiangdong
    Year published
    2007
    Metadata
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    Abstract
    In this work, ab initio density functional calculations were performed to explore the effect of surface lithium vacancies on the initial dehydrogenation kinetics of lithium borohydride. We found that some B-H bonds in neighboring BH4-1 complexes around the vacancy became elongated (weakened). The activation barriers for the recombination of H atoms to form H-2 were decreased from 3.64 eV for the stoichiometrically complete LiBH4(010) surface to 1.53 and 0.23 eV in the presence of mono- and di-vacancies, respectively. Our results indicate that the creation of Li vacancies may play a critical role in accelerating the dehydrogenation ...
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    In this work, ab initio density functional calculations were performed to explore the effect of surface lithium vacancies on the initial dehydrogenation kinetics of lithium borohydride. We found that some B-H bonds in neighboring BH4-1 complexes around the vacancy became elongated (weakened). The activation barriers for the recombination of H atoms to form H-2 were decreased from 3.64 eV for the stoichiometrically complete LiBH4(010) surface to 1.53 and 0.23 eV in the presence of mono- and di-vacancies, respectively. Our results indicate that the creation of Li vacancies may play a critical role in accelerating the dehydrogenation kinetics of LiBH4.
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    Journal Title
    Journal of Physical Chemistry C
    Volume
    111
    Issue
    32
    DOI
    https://doi.org/10.1021/jp074096w
    Subject
    Chemical sciences
    Solid state chemistry
    Physical properties of materials
    Engineering
    Publication URI
    http://hdl.handle.net/10072/38983
    Collection
    • Journal articles

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