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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
    Type
    Journal Article
    
    Metadata
    Show full item record
    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
    DOI
    10.1039/c7ta00356k
    ISSN
    2050-7488
    School
    Department of Chemistry
    URI
    http://hdl.handle.net/20.500.11937/52439
    Collection
    • Curtin Research Publications
    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.

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