Computer simulation of the adsorption and diffusion of benzene in silicalite, theta-1, and a new zeolite, EU-1

Abstract

The diffusion of benzene in three zeolites, silicalite, theta-1, and EU-1, is studied using the method of atom-atom potentials. Activation energies of diffusion for benzene were predicted to be about 25 kJ/mol in the silicalite straight channel and 3 kJ/mol in theta-1. Two modes of diffusion are suggested for benzene in EU-1: (a) solely along the straight channel with an activation energy of 22 kJ/mol and (b) diffusion along the straight channel into the side pocket with an activation energy of 28 kJ/mol. Limitations of the minimization routine employed are discussed.