Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2
dc.contributor.author | Bristow, J. | |
dc.contributor.author | Butler, K. | |
dc.contributor.author | Svane, K. | |
dc.contributor.author | Gale, Julian | |
dc.contributor.author | Walsh, A. | |
dc.date.accessioned | 2017-04-28T13:58:49Z | |
dc.date.available | 2017-04-28T13:58:49Z | |
dc.date.created | 2017-04-28T09:06:02Z | |
dc.date.issued | 2017 | |
dc.identifier.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. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/52439 | |
dc.identifier.doi | 10.1039/c7ta00356k | |
dc.description.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. | |
dc.publisher | R S C Publications | |
dc.title | Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 | |
dc.type | Journal Article | |
dcterms.source.volume | 5 | |
dcterms.source.number | 13 | |
dcterms.source.startPage | 6226 | |
dcterms.source.endPage | 6232 | |
dcterms.source.issn | 2050-7488 | |
dcterms.source.title | Journal of Materials Chemistry A | |
curtin.department | Department of Chemistry | |
curtin.accessStatus | Open access |