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Yuchi Zhang and Dmitri S. Kilin Computational modeling of wet TiO2 (001) anatase surfaces functionalized by transition metal doping International Journal of Quantum Chemistry 112

Version of Record online: 24 JUL 2012 | DOI: 10.1002/qua.24289

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Titanium dioxide anatase nanostructure is a photocatalyst under UV light. Given the importance of cheaply producing hydrogen from nonpetrochemical sources, this fact can be exploited for water splitting on its crystals, subject to the choice of a proper surface and functionalization. This study considers the problem of doping the surface with transition metal species, tuning the bandgap/density of states, and optimizing the nanostructure to maximize splitting, which facilitate the efficiency of photocatalytic water splitting on TiO2 crystals.

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