Simple Scheme to Predict Transition-State Energies of Dehydration Reactions in Zeolites with Relevance to Biomass Conversion

Dehydration of various alcohols over H-ZSM-5 is studied using density functional theory. The activation energies are shown to scale linearly with the van der Waals interaction with the zeolite framework. The van der Waals interaction itself is shown to be a simple function of the number of atoms of the involved alcohol. Consequently, activation barriers for the dehydration of primary alcohols are now easily derived directly from the number of atoms of these alcohols through the obtained scaling relations.