Abstract
The behavior of the benzene--Pt--Sn/γ-Al2O3 catalytic system was simulated with the software Cerius2 from Accelrys Inc. The Grand Canonical Monte Carlo (GCMC) method was used to assess the adsorption isotherms under conditions of constant pressure and an equilibrium number of benzene molecules. With the results of GCMC simulation it was possible to locate the adsorption centers on the micropore surface at low temperature and a homogeneous benzene monolayer surface at elevated temperature. The results obtained with the GCMC method were then used to simulate the molecular dynamics of the catalytic system and to assess the coefficients of benzene diffusion. Elevated temperature was found to limit molecular motion across the micropore to a large extent. From the temperature-dependence plots of the diffusion coefficients it can be inferred that if the number of molecules is constant, the diffusion in the micropore is a molecular one.
Published Version
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