Mechanism of Breathing Transitions in Metal–Organic Frameworks

Carles Triguero 1 François-Xavier Coudert 1 Anne Boutin 2 Alain Fuchs 1 Alexander Neimark 3
1 LECIME - Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (LECIME - UMR 7575)
2 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)
3 RU - Rutgers, The State University of New Jersey [New Brunswick]
Abstract : We present a multiscale physical mechanism and a stochastic model of breathing transitions, which represent adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal–organic frameworks, such as MIL-53. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transformations on the level of the crystal occur via layer-by-layer shear. We construct a simple Hamiltonian that describes the physics of host–host and host–guest interactions and show that a respective Monte Carlo simulation model qualitatively reproduces the experimentally observed features of breathing transitions.
Keywords : adsorption metal-organic frameworks structural transitions elasticity Monte Carlo simulation
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Carles Triguero, François-Xavier Coudert, Anne Boutin, Alain Fuchs, Alexander Neimark. Mechanism of Breathing Transitions in Metal–Organic Frameworks. Journal of Physical Chemistry Letters, American Chemical Society, 2011, 2 (16), pp.2033-2037. ⟨10.1021/jz2008769⟩. ⟨hal-02113294⟩

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