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Article Dans Une Revue Journal of Colloid and Interface Science Année : 2020

Pore opening and breathing transitions in metal-organic frameworks: Coupling adsorption and deformation

Filip Formalik
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Alexander V. Neimark
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Justyna Rogacka
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Lucyna Firlej
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Bogdan Kuchta

Résumé

Soft porous crystals undergo large structural transformations under a variety of physical stimuli. Breathing-like transformations, occurring with a large volume change, have been associated with an existence of bi-stable or multi-stable crystal structures. Here, we provide a detailed, multiscale qualitative and quantitative analysis of the adsorption-induced “breathing” transformations in two metal organic frameworks (MOFs): MIL-53(Al) which is a reference case of our approach, and recently synthetized JUK-8, which does not show any bistability without adsorbate. The proposed approach is based on atomistic simulations and does not require any empirical or adjustable parameters. It allows for a prediction of potential structural transformations in MOF and, in the case of adsorption-induced deformations, a calculation of the adsorption stress. We also show that the quantitative agreement between calculated and experimental results critically depends on the quality of the dispersion energy correction.

Dates et versions

hal-02864094 , version 1 (10-06-2020)

Identifiants

Citer

Filip Formalik, Alexander V. Neimark, Justyna Rogacka, Lucyna Firlej, Bogdan Kuchta. Pore opening and breathing transitions in metal-organic frameworks: Coupling adsorption and deformation. Journal of Colloid and Interface Science, 2020, 578, pp.77-88. ⟨10.1016/j.jcis.2020.05.105⟩. ⟨hal-02864094⟩
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