Issue 21, 2014

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

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

Supplementary files

Article information

Article type
Paper
Submitted
10 okt 2013
Accepted
18 dec 2013
First published
20 dec 2013

Phys. Chem. Chem. Phys., 2014,16, 9940-9949

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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