Eur. Phys. J. Special Topics 141, 127-132 (2007)
https://doi.org/10.1140/epjst/e2007-00029-7

Diffusion of CO₂ in NaY and NaX Faujasite systems: Quasi-elastic neutron scattering experiments and molecular dynamics simulations

¹ Laboratoire de Physicochimie de la Matière Condensée UMR CNRS 5617, Université Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 05, France
² Laboratoire Madirel, UMR CNRS 6121, Université de Provence, Centre Saint Jérôme, Av. Escadrille Normandie Niemen, 13397 Marseille Cedex 20, France
³ Institut de Recherches sur la Catalyse, CNRS, 2 Av. A. Einstein, 69626 Villeurbanne, France

Abstract

The diffusion of carbon dioxide in both NaX and NaY Faujasite systems is investigated by combining Quasi-Elastic Neutron Scattering (QENS) and Molecular Dynamics (MD) simulations. The transport diffusivity evaluated experimentally increases with the loading whereas the simulated self diffusivity decreases. This general behaviour is in good agreement with those previously reported in the literature for different gases in similar zeolites systems. It was also shown that the corrected diffusivity exhibits a significant concentration dependence. At low loading, the activation energies for diffusion derived from QENS and MD simulations are in agreement. They increase from NaY to NaX due to a stronger interaction between the CO₂ molecules and the extra-framework cations. The extrapolation of the transport and self diffusivities to zero coverage allowed us to emphasize a good agreement between experiment and simulation.