Analysis of diffusion limitation in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations and a continuum approach

Presentation by:

1. Niels Hansen, Till Brüggemann, Frerich J. Keil (Hamburg University of Technology, Germany),
2. Alexis T. Bell (Dep. Chem. Eng. Univ. of California at Berkeley, USA),
3. R. Krishna, and J. M. van Baten (Van ‘t Hoff Institute for Molecular Sciences, Univ. of Amsterdam, The Netherlands

The methods based on statistical and quantum mechanics have reached a level of sophistication that they can now be used to describe elementary processes involved in heterogeneous catalysis almost quantitatively. These methods can therefore be used to predict the effects of catalyst composition/structure on reaction rates and product distribution and to decide which zeolite structure in the best for a given reaction. It is worked out using the alkylation of benzene with ethene over H-ZSM-5. The investigation includes diffusion, adsorption and reaction.

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