Abstract
This article focuses on the kinetic modeling of cyclohexanone ammoximation catalyzed by the clay-based titanium silicalite-1 (TS-1) composite. With the use of computational tools, modeling was carried out systematically, and a rational interpretation of the reaction mechanism was successfully achieved. By fitting the experimental and calculated data, it was found that cyclohexanone ammoximation over the clay-based TS-1 composite follows the Eley–Rideal mechanism in which the reaction takes place between adsorbed H2O2 and other reactants in the free state. It is concluded that a full understanding of the mechanism and kinetics of the reaction allows one to engineer the overall cyclohexanone ammoximation process by influencing elementary steps. The pre-exponential factor and activation energy of the reaction were also determined as a reference for industrial reactor design.
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