In computational studies, TiO2 thin film anatase surfaces are doped with platinum and ruthenium. The formulas used are Pt2Ti30O72H16 or Ru2Ti30O72H16 with the (100) crystallographic surface exposed and covered with a monolayer of water. Optimization is completed by DFT and PBE in VASP software. The density of states (DOS) is compared between the two doped slabs along with Ti32O74H6 as a reference. Observations show that ruthenium doped TiO2 shifts the DOS to higher energy while platinum shifts the DOS to lower energy.  The energy difference between the HOMO and LUMO is lowered for both dopants and both create more states. Platinum shows the least difference between the HOMO and LUMO while ruthenium creates more states. The shifts are likely due to an increase in the number of electrons and distortions of the lattice near the dopant sites. The information shows doping TiO2 nanocrystals facilitates surface photo induced charge transfer

Computational approaches to modeling of TiO2 thin film photoelectrochemical cell

244th National Meeting (2012)

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