DFT and experimental studies of the facet-dependent oxygen vacancies modulated WS2/BiOCl-OV S-scheme structure for enhanced photocatalytic removal of ciprofloxacin from wastewater

The present study explores visible light-assisted photodegradation of ciprofloxacin hydrochloride (CIP) antibiotic as a promising solution to water pollution. The focus is on transforming the optical and electronic properties of BiOCl through the generation of oxygen vacancies (OVs) and the exposure of (110) facets, forming a robust Sscheme heterojunction with WS2. The resultant OVs mediated composite with an optimal ratio of WS2 and BiOClOV (4-WS2/BiOCl-OV) demonstrated remarkable efficiency (94.3%) in the visible light-assisted photodegradation of CIP antibiotic within 1.5 h. The CIP degradation using 4-WS2/BiOCl-OV followed pseudo -firstorder kinetics with the rate constant of 0.023 min -1, outperforming bare WS2, BiOCl, and BiOCl-OV by 8, 6, and 4 times, respectively. Density functional theory (DFT) analysis aligned well with experimental results, providing insights into the structural arrangement and bandgap analysis of the photocatalysts. Liquid chromatography-mass spectrometry (LC-MS) analysis utilized for identifying potentially degraded products while scavenging experiments and electron paramagnetic resonance (EPR) spin trapping analysis elucidated the S-scheme charge transfer mechanism. This research contributes to advancing the design of oxygen vacancymediated S-scheme systems in the realm of photocatalysis, with potential implications for addressing water pollution concerns.