Thèmes de recherche
Microporous materials (zeolites, carbon replica, MOFs) : stability studies and modelling of adsorption properties
Within this theme we investigate the stability of new microporous materials, as well as the modelling of properties such as molecule adsorption, but also their diffusion inside these materials. Thus, thanks to judiciously combined quantum and classical methods, we studied how the Na+ charge compensating cations influence the adsorption properties of bis-chlorinated aromatics in faujasite-type zeolites.
Publications
T. Örs , I. Deroche , C. Chatelard , M. Dodin , R. Martinez-Franco , A. Tuel, J.-L. Paillaud., Determination of Na+ Cation Locations in Nanozeolite ECR-1 Using a 3D ED Method, Symmetry 2024, 16(4), 477 DOI : 10.3390/sym16040477
T. Ammouli, J.-L. Paillaud, H. Nouali, R. Stephan, M.-C. Hanf, Ph. Sonnet, I. Deroche, Insights into Water Adsorption in Potassium-Exchanged X-type Faujasite Zeolite : Molecular Simulation and Experiment, J. Phys. Chem. C 2021, 125, 35, 19405–19416 DOI : 10.1021/acs.jpcc.1c03593
Reprinted from Microporous and Mesoporous Materials, Volume 251, J.Randrianandraina, I.Deroche, R.Stephan, M.-C.Hanf, Ph.Sonnet, Bis-chlorinated aromatics adsorption in Faujasites investigated by molecular simulation-influence of Na+ cation Pages 1387-1811 Copyright (2017) with permission from Elsevier. DOI : 10.1016/j.micromeso.2017.05.046
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