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Issue 21, 2014
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What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

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Abstract

We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show that adequate functionalization of the linkers allows one to tune the host–guest interactions, even featuring dual amphiphilic materials whose pore space features both hydrophobic and hydrophilic regions. Starting from an initially hydrophobic material (ZIF-8), various degrees of hydrophilicity could be obtained, with a gradual evolution from a type V adsorption isotherm in the liquid phase to a type I isotherm in the gas phase. This behavior is similar to what was described earlier in families of hydrophobic all-silica zeolites, with hydrophilic “defects” of various strength, such as silanol nests or the presence of extra-framework cations.

Graphical abstract: What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

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Publication details

The article was received on 10 Oct 2013, accepted on 18 Dec 2013 and first published on 20 Dec 2013


Article type: Paper
DOI: 10.1039/C3CP54292K
Citation: Phys. Chem. Chem. Phys., 2014,16, 9940-9949
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    What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

    A. U. Ortiz, A. P. Freitas, A. Boutin, A. H. Fuchs and F. Coudert, Phys. Chem. Chem. Phys., 2014, 16, 9940
    DOI: 10.1039/C3CP54292K

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