Water Adsorption in Flexible Gallium-Based MIL-53 Metal–Organic Framework

Understanding the adsorption of water in metal–organic frameworks (MOF), and particularly in soft porous crystals, is a crucial prerequisite before considering MOFs for industrial applications. We report here a joint experimental and theoretical study on the behavior of a gallium-based breathing MOF...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2014-03, Vol.118 (10), p.5397-5405
Main Authors: Coudert, François-Xavier, Ortiz, Aurélie U, Haigis, Volker, Bousquet, David, Fuchs, Alain H, Ballandras, Anthony, Weber, Guy, Bezverkhyy, Igor, Geoffroy, Nicolas, Bellat, Jean-Pierre, Ortiz, Guillaume, Chaplais, Gérald, Patarin, Joël, Boutin, Anne
Format: Article
Language:English
Subjects:
Chemical Sciences
Material chemistry
or physical chemistry
Theoretical and
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Summary:Understanding the adsorption of water in metal–organic frameworks (MOF), and particularly in soft porous crystals, is a crucial prerequisite before considering MOFs for industrial applications. We report here a joint experimental and theoretical study on the behavior of a gallium-based breathing MOF, Ga-MIL-53, upon water adsorption. By looking at the energetics and thermodynamics of Ga-MIL-53, we demonstrate why it behaves differently from its sibling Al-MIL-53, showing a different phase at room temperature (a nonporous phase) and the presence of a hydrated narrow-pore structure at gas saturation pressure. Moreover, we present a complete water vapor pressure vs temperature phase diagram of Ga-MIL-53 upon water adsorption.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp412433a