Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66
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...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/12322 |