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    Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2

    251156.pdf (4.446Mb)
    Access Status
    Open access
    Authors
    Bristow, J.
    Butler, K.
    Svane, K.
    Gale, Julian
    Walsh, A.
    Date
    2017
    Collection
    • Curtin Research Publications
    Type
    Journal Article
    Metadata
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    Abstract

    Thin-film deposition of metal-organic frameworks (MOFs) is now possible, but little is known regarding the microscopic nature of hybrid hetero-interfaces. We first assess optimal substrate combinations for coherent epitaxy of MOFs based on a lattice matching procedure. We then perform a detailed quantum mechanical/molecular mechanical investigation of the growth of (011) MOF-5 on (110) rutile TiO2. The lowest energy interface configuration involves a bidentate connection between two TiO6 polyhedra with deprotonation of terephthalic acid to a bridging oxide site. The epitaxy of MOF-5 on the surface of TiO2 was modelled with a forcefield parameterised to quantum chemical binding energies and bond lengths. The microscopic interface structure and chemical bonding characteristics are expected to be relevant to other hybrid framework-oxide combinations.

    Citation
    Bristow, J. and Butler, K. and Svane, K. and Gale, J. and Walsh, A. 2017. Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2. Journal of Materials Chemistry A. 5 (13): pp. 6226-6232.
    Source Title
    Journal of Materials Chemistry A
    URI
    http://hdl.handle.net/20.500.11937/52439
    DOI
    10.1039/c7ta00356k
    Department
    Department of Chemistry

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