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

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 t...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-01, Vol.16 (21), p.9940-9949
Main Authors: Ortiz, Aurélie U, Freitas, Alexy P, Boutin, Anne, Fuchs, Alain H, Coudert, François-Xavier
Format: Article
Language:English
Subjects:
Adsorption
Cations
Chemical Sciences
Computer simulation
Evolution
Hydrophobic and Hydrophilic Interactions
Imidazoles - chemistry
Isotherms
Material chemistry
Monte Carlo Method
Monte Carlo methods
or physical chemistry
Physical chemistry
Porosity
Theoretical and
Thermodynamics
Water - chemistry
Zeolites
Zeolites - chemistry
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp54292k