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    A first principles investigation of lithium intercalation in TiO2-B

    119740_A%20first%20principles%20investigation%20of%20Lithium%20Julian%20D.%20Gale.pdf (153.7Kb)
    Access Status
    Open access
    Authors
    Panduwinata, Dwi
    Gale, Julian
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Panduwinata, Dwi and Gale, Julian. 2009. A first principles investigation of lithium intercalation in TiO2-B. Journal of Materials Chemistry. 19: pp. 3931-3940.
    Source Title
    Journal of Materials Chemistry
    DOI
    10.1039/b902683e
    ISSN
    09599428
    Faculty
    School of Science
    Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    This journal is © Royal Society of Chemistry 2009

    URI
    http://hdl.handle.net/20.500.11937/24149
    Collection
    • Curtin Research Publications
    Abstract

    The intercalation of lithium into the polymorph of titania, TiO2-B, has been examined using firstprinciples methods, based on the Generalized Gradient Approximation within density functionaltheory. Three symmetry unique sites have been identified for the preferential location of lithium withinthe structure at low concentration, as well as the diffusion pathways between these sites. Lithium isfound to bind most favourably at a site close to the titania octahedral layer, while the lowest activationenergy for diffusion of 27 kJ mol-1 is found for diffusion along the open channel parallel to the b axis ofthe material. The need to activate lithium towards diffusion through the population of higher energybinding sites within the channel, along with the larger barrier for lithium to migrate through thesidewalls of nanotubular TiO2-B, provides an explanation for many of the observed experimentalelectrochemical properties of this potential battery material.

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