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Project: Ab initio modelling of acid catalyzed hydrocarbon conversion processes

01-OCT-04 – 30-SEP-08

The aim of the research program is the ab initio calculation of kinetic and thermodynamic data of acid catalyzed reactions of hydrocarbons on zeolites. The obtained ab initio data will be implemented in microkinetic models based on carbenium ion chemistry. The influence of acid strength and shape selectivity on the reactivity and selectivity will be taken into account.