Titanium dioxide anatase nanostructure is a photocatalyst under UV light. Our objective is to discover proper surface and functionalization, which facilitate the efficiency of photocatalytic water splitting on TiO2 crystals. We set up a model of Ti32O64�8H2O as the neutral structure and expose the (001) crystallographic surface since it is more reactive. Using platinum, cobalt, and ruthenium to dope in the (001) crystallographic surface and get Ti30E2O64-�8H2O, which E stands for either Pt, Co, or Ru1. Based on DFT and PBE to calculate and optimize the doping nanostructure by using VASP software2. Through their density of states, we can analyze the charge transfer at the crystal surface and compare how the doping elements affect the charge transfer rate.   A comparison the computer absorption spectra and the charge density of the doping nanostructures helps us in better understanding of the possibility of bandgap tuning in photocatalytic energy nanomaterials.1. Choi, W. Y.; Termin, A.; Hoffmann, M. R., J. Phys. Chem. 1994,  98 (51), 13669-13679.2. Kresse, G.; Furthmuller, J., Phys. Rev. B 1996,  54 (16), 11169-11186.

Computational modeling of TiO2 (001) anatase surfaces functionalized by transition metal doping

244th National Meeting (2012)

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