Oxidation of Benzyl Alcohol in Slurry Phase Over Nanoporous ZrV2O7 Catalyst and Determination of Reaction Mechanism Using DFT

Abstract

A process for high conversion of benzyl alcohol to benzaldehyde and benzoic acid over nanoporous ZrV2O7 is reported and mechanism is predicted by employing density functional theory (DFT). The reaction was carried out in slurry phase using air. Under optimum condition a maximum conversion of 93.89 % of benzyl alcohol was obtained. The catalyst was found to have 81.78 % selectivity for the benzoic acid. Mechanism for the reaction has been suggested from the analysis of reaction products and DFT modeling of the transition state. From the transition state modeling it is concluded that the reaction follows Mars-Van Krevelen type redox mechanism.