Influence of Coadsorbed Water and Alcohol Molecules on Isopropyl Alcohol Dehydration on γ-Alumina: Multiscale Modeling of Experimental Kinetic Profiles

Successfully modeling the behavior of catalytic systems at different scales is a matter of importance not only for a fundamental understanding but also for a more rational design of catalysts and a more precise definition of the kinetic laws used as inputs in chemical engineering. We have developed here a multiscale modeling of the dehydration of isopropyl alcohol to propene and diisopropyl ether on γ-alumina catalysts, which clearly evidences and explains the central character of cooperative effects between coadsorbates in the kinetic network. The evolution of partial pressures with contact time was simulated using an original DFT-based microkinetic model based on a “macro site” centered on the main active site located on the (100) planes of alumina and comprising several neighboring adsorption sites. The formation of isopropyl alcohol–isopropyl alcohol or water–isopropyl alcohol dimers on the surface was required to correctly simulate the production of the minor product, diisopropyl ether, and the evolu...

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