Mechanism of Breathing Transitions in Metal–Organic Frameworks - Laboratoire d'électrochimie, chimie des interfaces et modélisation pour l'énergie Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2011

Mechanism of Breathing Transitions in Metal–Organic Frameworks

Résumé

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.
Fichier principal
Vignette du fichier
postprint.pdf (729.86 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02113294 , version 1 (28-04-2019)

Identifiants

Citer

Carles Triguero, François-Xavier Coudert, Anne Boutin, Alain Fuchs, Alexander V Neimark. Mechanism of Breathing Transitions in Metal–Organic Frameworks. Journal of Physical Chemistry Letters, 2011, 2 (16), pp.2033-2037. ⟨10.1021/jz2008769⟩. ⟨hal-02113294⟩
70 Consultations
145 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More