Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase

Abstract

This work explores thoroughly the reaction network of the partial oxidation of phenylmethanol at the TiO₂–solvent interface under photocatalytic conditions by using a first-principles continuum solvation method. We demonstrate that the photocatalytic oxidation of phenylmethanol has a complex reaction network with dual pathways. The dimer pathway dominates the mechanism under aerobic conditions and a [C₆H₅CH(OH)O]₂ peroxo dimer is the key intermediate, the decomposition of which leads to an unusual O exchange phenomenon.