Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling

Claire L. Hobday (), Christopher H. Woodall, Matthew J. Lennox, Mungo Frost, Konstantin Kamenev, Tina Düren (), Carole A. Morrison and Stephen A. Moggach ()
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Claire L. Hobday: University of Edinburgh
Christopher H. Woodall: University of Edinburgh
Matthew J. Lennox: University of Bath
Mungo Frost: University of Edinburgh
Konstantin Kamenev: University of Edinburgh
Tina Düren: University of Bath
Carole A. Morrison: University of Edinburgh
Stephen A. Moggach: University of Edinburgh

Nature Communications, 2018, vol. 9, issue 1, 1-9

Abstract: Abstract Some porous crystalline solids change their structure upon guest inclusion. Unlocking the potential of these solids for a wide variety of applications requires full characterisation of the response to adsorption and the underlying framework–guest interactions. Here, we introduce an approach to understanding gas uptake in porous metal-organic frameworks (MOFs) by loading liquefied gases at GPa pressures inside the Zn-based framework ZIF-8. An integrated experimental and computational study using high-pressure crystallography, grand canonical Monte Carlo (GCMC) and periodic DFT simulations has revealed six symmetry-independent adsorption sites within the framework and a transition to a high-pressure phase. The cryogenic high-pressure loading method offers a different approach to obtaining atomistic detail on guest molecules. The GCMC simulations provide information on interaction energies of the adsorption sites allowing to classify the sites by energy. DFT calculations reveal the energy barrier of the transition to the high-pressure phase. This combination of techniques provides a holistic approach to understanding both structural and energetic changes upon adsorption in MOFs.

Date: 2018
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DOI: 10.1038/s41467-018-03878-6

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