The first oxidation step occurs at the bridging OH site, which faces a Ti 5C site. The results were successfully discussed with the reported mechanism. Since the OER activity of rutile TiO 2 is higher than that of anatase, and the rutile (011) surface has been assigned to the oxidation facet, we performed a DFT calculation for a (011) surface model molecule.
As the theoretical approach to the reaction mechanism, some research with density functional theory (DFT) for anatase (101) surface was illustrated.
Detection of reactive oxygen species, which are the intermediate species in the OER, was also involved in discussing the mechanism. As the experimental approach to investigate the reaction mechanism, ESR, NMR, and STM were described as well as FTIR spectroscopy. Photocatalytic water oxidation over titanium dioxide (TiO 2) was overviewed by surveying briefly the history of water photo-oxidation, followed by profiling the research for the molecular mechanism of oxygen evolution reaction (OER) at the TiO 2 surface.
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