Combined the Photocatalysis and Fenton-like Reaction to Efficiently Remove Sulfadiazine in Water Using g-C3N4/Ag/γ-FeOOH: Insights Into the Degradation Pathway From Density Functional Theory

Sulfadiazine (SDZ) is a common antibiotic pollutant in wastewater. Given that it poses a risk as an environmental pollutant, finding effective ways to treat it is important. In this paper, the composite catalytic material g-C 3 N 4 /Ag/γ-FeOOH was prepared, and its degradation performance was studied. g-C 3 N 4 /Ag/γ-FeOOH had a superior degradation effect on SDZ than g-C 3 N 4 and γ-FeOOH. Compared with different g-C 3 N 4 loadings and different catalyst dosages (5, 10, 25, and 50 mg/L), 2 mg/L g-C 3 N 4 /Ag/γ-FeOOH with a g-C 3 N 4 loading of 5.0 wt% has the highest degradation promotion rate for SDZ, reaching up to 258.75% at 600 min. In addition, the photocatalytic enhancement mechanism of the catalyst was studied. Density functional theory (DFT) calculations indicated that the enhancement of photocatalytic activity was related to the narrowing of the forbidden band and the local electron density of the valence band. The bandgap of the catalyst was gradually narrowed from 2.7 to 1.05 eV, which can increase the light absorption intensity and expand the absorption edge. The density of states diagram showed that the local resonance at the interface could effectively improve the separation efficiency of e − -h + pairs. Four degradation paths of SDZ were speculated based on DFT calculations. The analysis confirmed that the degradation path of SDZ primarily included Smiles-type rearrangement, SO 2 extrusion, and S-N bond cleavage processes.