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

[Image: see text] 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(–)...

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I publikationen:J Phys Chem C Nanomater Interfaces
Huvudupphovsmän: Bristow, Jessica K., Svane, Katrine L., Tiana, Davide, Skelton, Jonathan M., Gale, Julian D., Walsh, Aron
Materialtyp: Artigo
Språk:Inglês
Publicerad: American Chemical Society 2016
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5010357/
https://ncbi.nlm.nih.gov/pubmed/27610208
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.6b01659
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