Although there are many publications about S-doped TiO 2 , the related mechanism is still not well elu-cidated. In order to investigate the origin and trend of S substituting for O in TiO 2 crystal lattice withproper dopant concentration, a combination of DFT calculation and experiment was used. Bader chargeand electronic location function analysis indicate that the largely ionic character between Ti and S bond-ing in titanium dioxide decreases and there is free electron gas like behavior around S and neighbor Tifor the S-doped anatase TiO 2 . ...
