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

DOI: 10.1021/ja202154j DOI Help

Authors: David Fairen- Jimenez (University of Edinburgh) , Michael Wharmby (University of St Andrews) , Paul Wright (University of St Andrews) , Simon Parsons (The University of Edinburgh) , Tina Duren (The University of Edinburgh) , Stephen Moggach (University of Edinburgh)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of The American Chemical Society , VOL 133 (23)

State: Published (Approved)
Published: May 2011

Abstract: 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 H2 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 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 further impact on the design of advanced molecular sieving membrane materials for gas separation, adjusting the access of fluids to the porous network.

Subject Areas: Chemistry


Instruments: I11-High Resolution Powder Diffraction

Added On: 16/05/2011 13:59

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