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- W2324059085 abstract "The observation of photocatalytic water splitting on the surface of anatase $mathrm{Ti}{mathrm{O}}_{2}$ crystals has stimulated many investigations of the underlying processes. Nevertheless, a molecular-level understanding of the reaction is not available. This requires knowledge of the crystal facets present, the atomistic structure of the surfaces, and thus the reaction sites involved. In this paper we establish the atomistic structure of two surfaces, vicinal to the low-energy (101) surface. We compute the relative stability and electronic properties of the (514) and (516) surfaces and compare these to the low-index (101), (001), and (100) surfaces. The (516) surface is remarkably stable, and is predicted to contribute significantly to the surface area of a crystallite in equilibrium. We simulate constant current scanning tunneling microscopy images and, by comparing with those measured, we conclude that a surface previously observed in a miscut single crystal is the (516) surface described here. The computed stability of this surface indicates that it will be present in $mathrm{Ti}{mathrm{O}}_{2}$ nanostructures and the relative positions of its band edges suggests that it will play a significant role in the water-$mathrm{Ti}{mathrm{O}}_{2}$ reactions in solar water splitting." @default.
- W2324059085 created "2016-06-24" @default.
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- W2324059085 date "2014-06-23" @default.
- W2324059085 modified "2023-09-24" @default.
- W2324059085 title "Hybrid exchange density functional study of vicinal anataseTiO2surfaces" @default.
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- W2324059085 doi "https://doi.org/10.1103/physrevb.89.245309" @default.
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