Double Structural Transition in Hybrid Material MIL-53 upon Hydrocarbon Adsorption: The Thermodynamics Behind the Scenes

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 LCPO - Laboratoire de Chimie Physique D'Orsay

We rationalize the thermodynamics behind the guest-induced structural transitions of hybrid material MIL-53, showing that the existence of a double transition depends on the relative guest affinities for the two phases, rather than absolute adsorption enthalpies. Based on a simple model, we interpret recent experimental data on alkane adsorption and predict transition pressures.

Domaines: Chimie théorique et/ou physique; Matériaux

François-Xavier Coudert, Caroline Mellot-Draznieks, Alain H. Fuchs, Anne Boutin. Double Structural Transition in Hybrid Material MIL-53 upon Hydrocarbon Adsorption: The Thermodynamics Behind the Scenes. Journal of the American Chemical Society, 2009, 131 (10), pp.3442-3443. ⟨10.1021/ja8094153⟩. ⟨hal-00378707⟩