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

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Original languageEnglish
JournalNature Communications
Early online date12 Apr 2018
Publication statusE-pub ahead of print - 12 Apr 2018


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 guest uptake and the underlying framework-guest interactions. Here, we introduce a new approach to understanding gas uptake in porous metal-organic frameworks (MOFs) by loading liquefied gases (CH4, Ar, O2 and N2) 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 the presence of six symmetry-independent adsorption sites within the framework and a transition to a high pressure phase. The cryogenic high-pressure loading method offers a new approach to obtaining atomistic detail on included guest molecules. The GCMC simulations provide information on the interaction energies of the adsorption sites allowing us to classify the six 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.

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