Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 4, Pages 1082-1087Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp44137c
Keywords
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Funding
- National Nature Science Foundation of China [20825311, 21173051]
- 973 program [2011CB808500, 2013CB834603]
- Science and Technology Commission of Shanghai Municipality [08DZ2270500]
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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.
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