Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks

François-Xavier Coudert (1, 2) , Caroline Mellot-Draznieks (3) , Alain H. Fuchs (1, 2) , Anne Boutin (4)

1 ENSCP - Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL
2 CNRS - Centre National de la Recherche Scientifique
3 UCL - University College of London [London]
4 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)

Among the numerous applications of metal−organic frameworks (MOFs), a topical class of nanoporous materials, adsorptive separation is gaining considerable attention. Some of the most exciting candidates for gas separation processes exhibit structural transitions, such as breathing and gate opening. While predictive analytical methods are crucial in separation science and have been widely used for rigid nanoporous solids, a lack exists for materials that exhibit flexibility. We propose here a general method predicting, for the first time, the evolution of structural transitions and selectivity upon adsorption of gas mixtures in flexible nanoporous solids.

Domaines: Chimie théorique et/ou physique; Matériaux

François-Xavier Coudert, Caroline Mellot-Draznieks, Alain H. Fuchs, Anne Boutin. Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks. Journal of the American Chemical Society, 2009, 131 (32), pp.11329-11331. ⟨10.1021/ja904123f⟩. ⟨hal-00548071⟩