Selective oxidation of benzyl alcohol to benzaldehyde using palladium nanoparticle-loaded poly(ionic liquid)s catalysts

• Palladium nanoparticles loaded on PILs selectively catalyze the oxidation of benzyl alcohol to benzaldehyde . • Efficient conversion of benzyl alcohol to benzaldehyde was achieved in the presence of the molecular oxygen with absolute selectivity. • Theoretical calculations were performed to elucidate the interactions between palladium , benzyl alcohol, and the PIL carrier. The conversion of readily accessible chemicals into high-value-added products is a key process in industrial chemistry. This research showcases an efficient transformation of benzyl alcohol to benzaldehyde utilizing poly(ionic liquid)s (PILs) supported Pd-based catalysts. The catalyst’s properties were thoroughly characterized using FT-IR, SEM, TEM, XPS, and TG, confirming the successful fabrication of stable Pd/PILs catalysts. The porous architecture of the PILs material enhances palladium nanoparticle adhesion, while its structure promotes intimate contact between the catalyst and substrate, facilitating the oxidation process. With just 0.1 g of 1 % Pd/PIL-2 catalyst, the reaction at 110 °C, 4 MPa O 2 for 4 h achieve a 82.16 % conversion of benzyl alcohol with absolute selectivity to benzaldehyde. Theoretical calculations elucidated the interactions between Pd 6 clusters, PIL, and benzyl alcohol. Furthermore, the Fukui function and optimized electrostatic potential diagrams identified reactive sites, providing insights into the potential reaction mechanism.