Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2
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 qua...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
R S C Publications
2017
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| Online Access: | http://hdl.handle.net/20.500.11937/52439 |
| _version_ | 1848758926580908032 |
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| author | Bristow, J. Butler, K. Svane, K. Gale, Julian Walsh, A. |
| author_facet | Bristow, J. Butler, K. Svane, K. Gale, Julian Walsh, A. |
| author_sort | Bristow, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T09:51:45Z |
| format | Journal Article |
| id | curtin-20.500.11937-52439 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:51:45Z |
| publishDate | 2017 |
| publisher | R S C Publications |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-524392018-03-05T00:59:11Z Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 Bristow, J. Butler, K. Svane, K. Gale, Julian Walsh, A. 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. 2017 Journal Article http://hdl.handle.net/20.500.11937/52439 10.1039/c7ta00356k R S C Publications fulltext |
| spellingShingle | Bristow, J. Butler, K. Svane, K. Gale, Julian Walsh, A. Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 |
| title | Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 |
| title_full | Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 |
| title_fullStr | Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 |
| title_full_unstemmed | Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 |
| title_short | Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2 |
| title_sort | chemical bonding at the metal-organic framework/metal oxide interface: simulated epitaxial growth of mof-5 on rutile tio2 |
| url | http://hdl.handle.net/20.500.11937/52439 |