Insight of solvent effect on CeO2 catalyzed oxidation of styrene with tert-butyl hydroperoxide: A combined experimental and theoretical approach

Solvents influence the energetics of adsorbates on the solvent/ catalyst interface and thus control the catalytic activity and product distribution in heterogeneous catalysis. In the present work, influence of different polar organic solvents was studied on the styrene oxidation reaction using TBHP oxidant and CeO2 catalyst. The styrene conversion percentage and selectivity to styrene oxide increased with solvent polarity, while the opposite trend was observed for the other major product, benzaldehyde. Molecular Dynamic (MD) simulation studies were performed to calculate the adsorption energies of the reactant and products on the solvent/ CeO2 interface, together with Density Functional Theoretical (DFT) studies to understand the mechanistic pathway.