Using computational approaches, one is able to better understand electron transfer and specific atomistic behaviors in semiconductors; it is also more cost and time effective. Specifically, doping TiO2 thin film surfaces with platinum and ruthenium have shown great promise for efficient H2 production and is beneficial in comparison to other materials such as the pure silicon used for most of today's solar cells.In this computational study, TiO2 anatase thin film (100) surfaces are doped with platinum and ruthenium. The formulas used are Pt2Ti_(30)O_(72)H_(16) or Ru2Ti_(30)O_(72)H_(16) with the (100) crystallographic surface exposed and covered with a monolayer of water.
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