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(a) 48-atom supercell model for defective anatase TiO2 shows the location of the dopants. The atom doping sites are marked with Si and Ni. The gray spheres and red spheres represent the Ti and O atoms, respectively. The blue sphere and purple sphere represent Si and Ni atom, respectively. (b) XRD patterns for the pure and doped TiO2.
Calculated TDOS and PDOS of different doped TiO2. The top of the valence band of pure anatase TiO2 is taken as the reference level.
The optical absorption curves of (a, ) pure, (b, ) Si-doped, (c, ) Ni-doped, (d, ) (Si,Ni)-codoped TiO2. The left and right figures represent the absorption spectra obtained by calculations and experiments, respectively.
Photocatalytic degradation rate of MB test during irradiation with visible-light radiation: (a) MB concentration changes as a function of irradiation time, and (b) the comparison of degradation rate after 3 h of visible-light radiation.
Defect formation energies for different doped anatase TiO2 systems.
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