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This project was finished with a range of publications, and a successful Ph.D. thesis defence.

The objective of this project is to study the activation of hydrocarbons and sulfides by solid acid catalyst. For years, small clusters that model the zeolite catalyst have been used in order to minimize the computational cost of the calculations. The cluster approach method has been proved to be extremely valuable. The cluster approach gives a local description of reaction mechanisms.

Using the cluster approach, it is studied reactions that are not yet precisely described. The reactions concern for this cluster approach study are the transalkylation, isomerization and hydrogenation reactions of aromatic species and olefins. Moreover, cracking reaction of thiophenic derivatives is investigated.

Next, these reactions are investigated using a more realistic method. For this purpose, periodical DFT program VASP is used. Periodical electronic structure DFT programs allow for a realistic description of zeolite framework. It is possible to investigate transition state selectivity that is induced by steric constraints. Moreover, electrostatic contributions of the zeolitic atoms are correctly described. Zeolitic steric constraints and electrostatic contributions change dramatically hydrocarbon mechanism activation energies and reaction pathways.

These pages are maintained by Bouke Bunnik (B.S.Bunnik@tue.nl). Comments and suggestions are welcome.