Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations

David Fairen-Jimenez, Stephen Moggach, Michael Thomas Wharmby, Paul Anthony Wright, Simon Parsons, Tina Dueren

Research output: Contribution to journalArticlepeer-review

685 Citations (Scopus)


ZIF-8 is a zeolitic imidazole-based metal-organic framework with large cavities interconnected by narrow windows. Because the small size of the windows, it allows in principle for molecular sieving of gases such as H-2 and CH4. However, the unexpected adsorption of large molecules on ZIF-8 suggests the existence of structural flexibility. ZIF-8 flexibility is explored in this work combining different experimental techniques with molecular simulation. We show that the ZIF-8 structure is modified by gas adsorption uptake in the same way as it is at a very high pressure (i.e., 14 700 bar) due to a swing effect in the imidazolate linkers, giving access to the porosity. Tuning the flexibility, and so the opening of the small windows, has a further impact on the design of advanced molecular sieving membrane materials for gas separation, adjusting the access of fluids to the porous network.

Original languageEnglish
Pages (from-to)8900-8902
Number of pages3
JournalJournal of the American Chemical Society
Issue number23
Early online date9 May 2011
Publication statusPublished - 15 Jun 2011


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