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dc.contributor.authorBristow, J.
dc.contributor.authorSvane, K.
dc.contributor.authorTiana, D.
dc.contributor.authorSkelton, J.
dc.contributor.authorGale, Julian
dc.identifier.citationBristow, J. and Svane, K. and Tiana, D. and Skelton, J. and Gale, J. 2016. Free energy of ligand removal in the metal–organic framework UiO-66. The Journal of Physical Chemistry C. 120 (17): pp. 9276-9281.

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.

dc.publisherAmerican Chemical Society
dc.titleFree Energy of Ligand Removal in the Metal–Organic Framework UiO-66
dc.typeJournal Article
dcterms.source.titleThe Journal of Physical Chemistry C
curtin.departmentDepartment of Chemistry
curtin.accessStatusOpen access via publisher

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