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Phys Chem Chem Phys. 2013 Jan 28;15(4):1082-7. doi: 10.1039/c2cp44137c.

Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase.

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  • 1Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Ministry of Education, Fudan University, China.


This work explores thoroughly the reaction network of the partial oxidation of phenylmethanol at the TiO(2)-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 [C(6)H(5)CH(OH)O](2) peroxo dimer is the key intermediate, the decomposition of which leads to an unusual O exchange phenomenon.

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