Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2
MetadataShow full item record
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.
Showing items related by title, author, creator and subject.
Electrochemical behaviour and voltammetric sensitivity at arrays of nanoscale interfaces between immiscible liquidsRimboud, 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 ...
The role of reacting solution and temperature on compositional evolution during harzburgite alteration: Constraints from the Mesoarchean Nuasahi Massif (eastern India)Majumdar, A.; Hövelmann, J.; Mondal, S.; Putnis, Andrew (2016)We investigate the microtextural–chemical features of partially serpentinized harzburgites from the lower ultramafic unit of the Mesoarchean Nuasahi Massif, eastern India, in order to understand the role of reacting fluid ...