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Beilstein J. Nanotechnol. 2014, 5, 1016–1030, doi:10.3762/bjnano.5.115
Figure 1: Optimized structure of pollutants in neutral and deprotonated forms calculated at DFT/B3LYP/DZVP le...
Figure 2: Diagram of energy with respect to vacuum as well as potential versus the normal hydrogen electrode ...
Figure 3: Simulated UV–vis absorption spectra of the first 10 transitions for neutral pollutants in water, ca...
Figure 4: Isodensity surfaces (0.03 e/bohr3) of the key molecular orbitals of the deprotonated pollutants, ca...
Figure 5: Optimized geometry of the pollutant-catalyst systems calculated at DFT/B3LYP/3-21G* level; pHBA is ...
Figure 6: Optimized geometry of SA adsorbed on titania, calculated at DFT/B3LYP/3-21G* level.
Figure 7: Simulated UV–vis absorption spectra of the pollutants bound to the TiO2 cluster, calculated by TD-D...
Figure 8: Isodensity surfaces (0.03 e/bohr3) of the key molecular orbitals of the deprotonated and adsorbed f...
Figure 9: Density of states of the pollutant–catalyst complex systems, calculated at the DFT/B3LYP/DZVP level...
Figure 10: Schematic illustration of electro-optical processes that initiate the photocatalytic degradation of...