Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes

摘要: Mesoscopic anatase nanocrystalline TiO2 (nc-TiO2) electrodes play effective and efficient catalytic roles in photoelectrochemical (PEC) H2O oxidation under short circuit energy gap excitation conditions. Interfacial molecular orbital structures of (H2O)3 &OH(TiO2)9H as a stationary model neutral conditions the radical-cation [(H2O)3&OH(TiO2)9H]+ working nc-TiO2 are simulated employing cluster OH(TiO2)9H (Yamashita/Jono’s model) to examine excellent on PEC cells. The model, (H2O)3&OH(TiO2)9H reveals that surface provides binding sites through hydrogen bonding, van der Waals Coulombic interactions. discloses have very narrow (0.3 eV) between HOMO LUMO potentials, proving become conductive at photo-irradiated DFT-simulation stepwise hydroxide ion OH−(H2O)3, proves successive two-electron leads hydroxyl radical clusters, which should give peroxide precursor oxygen molecules. Under bias cells, now verified by photo-excitation electrode powerful oxidizing for via peroxide.