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    Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66

    Access Status
    Open access via publisher
    Authors
    Bristow, J.
    Svane, K.
    Tiana, D.
    Skelton, J.
    Gale, Julian
    Date
    2016
    Type
    Journal Article
    
    Metadata
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    Citation
    Bristow, 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.
    Source Title
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.6b01659
    ISSN
    1932-7447
    School
    Department of Chemistry
    URI
    http://hdl.handle.net/20.500.11937/12322
    Collection
    • Curtin Research Publications
    Abstract

    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.

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