选择性还原水中氯代有机物的可见光催化剂的设计与制备

o design visible light responsive photocatalysts for selective reduction of chlorinated organic compounds (COCs) in water, the computational predictions on 32 elements modified β-Bi2O3 photocatalyst were performed using quantum chemistry calculation based on density functional theory (DFT). The selective adsorptivity, photoabsorptivity, photoreactivity of photocatalysts were calculated and verified experimentally using pentachlorophenol (PCP), trichloroethylene (TCE), and γ-hexachlorocyclohexane (HCH) as model COCs. The results demonstrated that there was a significant correlation between doping elements and removal efficiency of COCs. Based on the following aspects: (1) a selective adsorptivity for specific COCs; (2) a shortened band gap for selectively harvesting visible light; (3) a redox potential matched with frontier molecular orbital energies of special pollutants, Ti-β-Bi2O3 were selected for eliminating > 95% of PCP; Sr-β-Bi2O3 for TCE (> 97%); and Zr-β-Bi2O3 for HCH (> 90%). The photocatalytic performance of the photocatalysts illustrated the validity and feasibility of the photocatalyst design based on the DFT. Furthermore, the theoretical analyses on crystalline matrix, electron structure and selective photocatalysis mechanism were also proposed.