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Issue 13, 2017
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Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2

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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.

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

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Publication details

The article was received on 11 Jan 2017, accepted on 21 Feb 2017 and first published on 02 Mar 2017


Article type: Paper
DOI: 10.1039/C7TA00356K
Citation: J. Mater. Chem. A, 2017,5, 6226-6232
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    Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2

    J. K. Bristow, K. T. Butler, K. L. Svane, J. D. Gale and A. Walsh, J. Mater. Chem. A, 2017, 5, 6226
    DOI: 10.1039/C7TA00356K

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