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

Jessica K. Bristow; Keith T. Butler; Katrine L. Svane; Julian D. Gale; Aron Walsh

doi:10.1039/c7ta00356k

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

Jessica K. Bristow, Keith T. Butler, Katrine L. Svane, Julian D. Gale, Aron Walsh

Department of Physics

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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.

Original language	English
Pages (from-to)	6226-6232
Number of pages	7
Journal	Journal of Materials Chemistry A
Volume	5
Issue number	13
DOIs	https://doi.org/10.1039/c7ta00356k
State	Published - 2017

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Publisher Copyright:
© The Royal Society of Chemistry.

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10.1039/c7ta00356k

Cite this

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

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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T2 - Simulated epitaxial growth of MOF-5 on rutile TiO2

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AU - Butler, Keith T.

AU - Svane, Katrine L.

AU - Gale, Julian D.

AU - Walsh, Aron

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AB - 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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