- Marie-Françoise Reyniers and Guy B. Marin (Laboratory for Chemical Technology, Ghent University, Belgium),
This presentation focuses on fundamental mechanistic aspects of the zeolite catalyzed conversion of bio-alcohols using first principles microkinetic modelling and illustrates the effect of reaction conditions on competing reaction pathways.
Reaction path analysis enables identification of rate limiting steps and reveals the crucial role of reaction conditions in determining the key surface species, dominant reaction mechanism and pathway. The difference in catalytic performance of the investigated zeolites is rationalized on the basis of differences in stabilization of the reaction intermediates and transition state structures within the zeolite framework.
Finally, a reactor model is applied to simulate a multi bed industrial scale adiabatic reactor, including relevant transport phenomena along with the complete reaction network.
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