A comparative study of the sorption of benzene and phenol in silicalite, HAlZSM-5 and NaAlZSM-5 by computer simulation

Abstract

Abstract The sorption of benzene and phenol in silicalite, HAlZSM-5 and NaAlZSM-5 has been studied comparatively with the Cerius2 software from MSI using Monte Carlo simulations. As a test of the simulation method, the well-studied system of benzene–silicalite was simulated first. The results show that the Henry constant and the isosteric heat of adsorption of benzene in silicalite are in good agreement with experimental data from the literature obtained by different methods. The open force field “Burchart–Dreiding” is proved to be suitable for simulation of the adsorption of aromatics in ZSM-5 type zeolites. The Henry constants of the systems mentioned above between 273 and 673 K, the isotherms at temperatures of 473 and 673 K, the sorption sites as well as the interaction energies between the guest molecules and the host zeolite frameworks have been obtained. The differences in the adsorption behavior between benzene and phenol in silicalite, HAlZSM-5 and NaAlZSM-5 are attributed to the differences in Coulomb interactions.