Photodegradation of chlorophenolic compounds using zinc oxide as photocatalyst: experimental and theoretical studies

摘要

Zinc oxide nanoparticles were synthesized via the sol-gel method. The structures of the obtained nanoparticles were investigated by X-ray diffraction. The photocatalytic degradation of chlorophenolic compounds, namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP), was carried out using ZnO nanoparticles under solar intensity of 20-26 W m~(-2). The photocatalytic degradation efficiency of TCP < DCP < CP was found. The adsorption energies of the chlorophenolic compounds with ZnO catalyst were calculated from quantum chemical molecular dynamic model and found to increase in the order of TCP < DCP < CP.