Interfacial oxygen vacancy modulated ZIF-8-derived ZnO/CuS for the photocatalytic degradation of antibiotic and organic pollutants: DFT calculation and degradation pathways

Fabricating oxygen vacancies (Vo) is an effective approach to enhance photocatalytic performance, but its effect on the interfacial charge transfer pathway remains unelucidated to date. In this study, we used the simple aqueous solution method to create an oxygen-defected ZIF-8-derived CuS/ZnO (CZ) heterostructure, and various characterization techniques were used to investigate the prepared catalysts. X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) were used to determine the surface defects caused by the CuS nanoparticles in the ZnO matrix generated from ZIF-8. The optimized CuS/ZnO (CZ-2) catalyst exhibited efficient photocatalytic performance by effectively increasing the charge separation rate of the photogenerated electrons. The photocatalytic performances of methylene orange (MO) and ciprofloxacin (CIP) using the CZ heterostructure were 99.76 % and 94.59 %, respectively, with the corresponding rate constants of 0.0695 and 0.0312 min  1 at 40 min. The electron spin resonance and scavenger tests have established that center dot O2  is the primary oxidative radical species involved in photocatalytic activity. In addition, the density functional theory calculations were performed to determine the degradation mechanism of CIP, and the possible pathways of CIP degradation were investigated using liquid chromatography-mass spectroscopy. This study provides new insights into the devel-opment of metal-organic frameworks and metal sulfide-based heterostructures for environmental degradation applications.