Photocatalytic degradation of organic pollutants in water by N-doping ZnS with Zn vacancy: enhancement mechanism of visible light response and electron flow promotion

In order to improve the visible light response, N-doping ZnS (N-ZnS) nanospheres with Zn vacancy and porous surface were prepared by a simple one-pot hydrothermal method. Characterizations and density functional theory simulations showed excellent visible light response of N-ZnS. N-doping introduced impurity energy levels, which led to orbital hybridization and changed the original dipole moment. The presence of ortho Zn vacancy (O-Zn v ) can effectively reduce e − -h + recombination and photocorrosion. Furthermore, O-Zn v caused lattice distortion (twisted the -S-Zn-N-(O-Zn v )-S-Zn–S- chemical bond chain), resulting in “vacancy effect” to accelerate e − flow. Under visible light, the photocatalytic degradation efficiency of tetracycline (TC) and 2,4-dichlorophenol (2,4-DCP) was 90.31% and 60.84%, respectively. TOC degradation efficiency was 31.4% and 25.6%, respectively. Combined with Fukui index and LC–MS methods, it was found that TC and 2,4-DCP were degraded under the constant attack of active substances such as ·OH. This work can provide a reference for the application of catalytic materials in the field of visible light photocatalysis.