Adsorption of thiophene and benzene in sodium-exchanged MFI- and MOR-type zeolites: A molecular simulation study

The Grand Canonical ensemble Monte Carlo (GCMC) simulations were performed for studying the adsorption of thiophene and benzene in MFI- and MOR-type zeolites with various non-framework sodium atoms and framework aluminum densities. The computed adsorption isotherms are in good agreement with those obtained experimentally. The densities of the sodium and aluminum atoms in zeolite have a large influence on adsorption of thiophene and benzene. The GCMC simulations provide a better understanding of the effect of non-framework sodium atoms on the selective adsorption of binary mixtures of thiophene and benzene by these zeolite structures. The results show that increase of the non-framework sodium density in MFI-type zeolites increasingly blocks the intersections and thereby decreases the selectivity of MFI-type zeolites for adsorption of thiophene. By contrast, increasing the non-framework sodium density in MOR-type zeolites increases the number of sites favorable for adsorption of thiophene.