Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 120, Issue 17, Pages 9276-9281Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b01659
Keywords
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Funding
- EPSRC [EP/G03768X/1, EP/K004956/1]
- Australian Research Council
- Royal Society
- ERC [277757]
- Engineering and Physical Sciences Research Council [1232884, EP/K004956/1] Funding Source: researchfish
- EPSRC [EP/K004956/1] Funding Source: UKRI
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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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