Cation mobility upon adsorption of methanol in NaY faujasite type zeolite: A molecular dynamics study compared to dielectric relaxation experiments

Molecular Dynamics simulations have been carried out to address the question of cation migration upon adsorption of methanol in NaY Faujasite system as a function of the loading. It has been shown that at low and intermediate loadings, SII cations can migrate toward the center of the supercage due strong interaction with the adsorbates, followed by hopping of SI' cations from the sodalite cage into the supercage to fill vacant SII sites. SI cations mainly remain trapped in their initial sites whatever the loading. At higher loading, only limited motion is observed for SII cations due to steric effects induced by the adsorbates within the supercage. These simulated results are in good agreement with those extracted by Complex Impedance Spectroscopy measurements, which provided the evolution of the number of extraframework cations in the different crystallographic sites as a function of the treatment temperature