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Free energy of ligand removal in the metal-organic framework UiO-66
Bristow, Jessica K.; Svane, Katrine L.; Tiana, Davide; Skelton, Jonathan M.; Gale, Julian D.; Walsh, Aron
We report an investigation of the "missing-linker phenomenon" in the Zr-based metal organic framework UiO-66 using atomistic force field and quantum chemical methods. For a vacant benzene dicarboxylate ligand, the lowest energy charge-capping mechanism involves acetic acid or Cl-/H2O. The calculated defect free energy of formation is remarkably low, consistent with the high defect concentrations reported experimentally. A dynamic structural instability is identified for certain higher defect concentrations. In addition to the changes in material properties upon defect formation, we assess the formation of molecular aggregates, which provide an additional driving force for ligand loss. These results are expected to be of relevance to a wide range of metal-organic frameworks.
Keyword(s): Density functionals; MOFS; Metal organic frameworks; Program; Adsorption; Defects; GULP
Publication Date:
Type: Journal article
Peer-Reviewed: Yes
Language(s): English
Institution: University College Cork
Citation(s): Bristow, J. K., Svane, K. L., Tiana, D., Skelton, J. M., Gale, J. D. and Walsh, A. (2016) 'Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66', The Journal of Physical Chemistry C, 120(17), pp. 9276-9281. doi: 10.1021/acs.jpcc.6b01659
Publisher(s): American Chemical Society (ACS)
File Format(s): application/pdf
Related Link(s):,
First Indexed: 2018-07-07 06:30:40 Last Updated: 2018-07-07 06:30:40