Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2
Access Status
Authors
Date
2017Type
Metadata
Show full item recordCitation
Source Title
ISSN
School
Collection
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.
Related items
Showing items related by title, author, creator and subject.
-
Rimboud, Mickael; Hart, Robert; Becker, Thomas; Arrigan, Damien (2011)Arrays of nanoscale interfaces between immiscible electrolyte solutions were formed using siliconnitride nanopore array membranes. Nanopores in the range from 75 nm radius down to 17 nm radiuswere used to form the ...
-
Veder, Jean-Pierre M. (2010)This thesis reports on a methodology for the nanocharacterization of complex electrochemical systems. A series of powerful techniques have been adapted and applied to studies of two scientifically important electrochemical ...
-
He, Shuai; Saunders, M.; Chen, K.; Gao, H.; Suvorova, A.; Rickard, William; Quadir, Zakaria; Cui, C.; Jiang, San Ping (2018)Electrode/electrolyte interface plays a critical role in the performance and stability of solid oxide fuel cells (SOFCs). Here, interface formation, Sr segregation and reaction of directly assembled La0.6Sr0.4Co0.2Fe0.8O3-δ ...