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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 languageEnglish
Pages (from-to)6226-6232
Number of pages7
JournalJournal of Materials Chemistry A
Volume5
Issue number13
DOIs
Publication statusPublished - 2017 Jan 1

Fingerprint

Epitaxial growth
Oxides
Metals
Deprotonation
Bond length
Binding energy
Crystal lattices
Thin films
Acids
titanium dioxide
Substrates

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

Cite this

Bristow, Jessica K. ; Butler, Keith T. ; Svane, Katrine L. ; Gale, Julian D. ; Walsh, Aron. / Chemical bonding at the metal-organic framework/metal oxide interface : Simulated epitaxial growth of MOF-5 on rutile TiO2. In: Journal of Materials Chemistry A. 2017 ; Vol. 5, No. 13. pp. 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. / Bristow, Jessica K.; Butler, Keith T.; Svane, Katrine L.; Gale, Julian D.; Walsh, Aron.

In: Journal of Materials Chemistry A, Vol. 5, No. 13, 01.01.2017, p. 6226-6232.

Research output: Contribution to journalArticle

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