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ABSTRACT:
SUBMITTER: Bristow JK
PROVIDER: S-EPMC5010357 | biostudies-literature | 2016 May
REPOSITORIES: biostudies-literature
Bristow Jessica K JK Svane Katrine L KL Tiana Davide D Skelton Jonathan M JM Gale Julian D JD Walsh Aron A
The journal of physical chemistry. C, Nanomaterials and interfaces 20160412 17
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<sup>-</sup>/H<sub>2</sub>O. 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 cer ...[more]