When less is more: more cations means more adsorption sites for toluene in zeolites?

G C Q da Silva (1) , J M Simon (1) , M. Salazar (1)

1 ICB - Laboratoire Interdisciplinaire Carnot de Bourgogne

The unique properties of zeolites makes them an interesting material to be used in separation processes. The possibility of tailoring some of their characteristics, like the Si/Al ratio, allows to optimize their synthesis for a given task. Concerning the adsorption of toluene by faujasites, an understanding of the effect of cations is necessary to foster the elaboration of new materials, which can capture molecules from humid environments with a high selectivity and sensibility. Undoubtedly, this knowledge is relevant for a wide range of applications going from the elaboration of technologies for improving the air-quality to the elaboration of diagnostic procedures to prevent health risks. Our simulations by Grand Canonical Monte Carlo elucidate the role of cations in the adsorption of toluene for faujasites with different Si/Al ratios. They detail how the location of the cations inhibits or enhances the adsorption. The cations located at site II are shown to be those enhancing the adsorption of toluene in faujasites. Interestingly, cations located at site III generate a hindrance at high loading. This becomes an impediment for the organization of toluene molecules the faujasite.

Domaines: Chimie théorique et/ou physique

G C Q da Silva, J M Simon, M. Salazar. When less is more: more cations means more adsorption sites for toluene in zeolites?. Physical Chemistry Chemical Physics, 2022. ⟨hal-03821321⟩