A Computation-guided design of surface-enhanced radical promotion in photo-Fenton abatement of contaminants under near-infrared-light (1000 nm)

Developing advanced photocatalysts with high light utilization and outstanding performance is crucial for the efficient purification of wastewater from organic contaminants. Our groundbreaking photocatalyst, boasting superior efficiency and realizing activation of peroxymonosulfate (PMS) by near-infrared-light (NIR), effectively degrades pollutants such as chlorophenol, bisphenol A, and various antibiotics in wastewater by prediction of theoretical calculation. This is verified by strategically synthesis of metal sulfide-modified graphitic carbon nitride (g-C 3 N 4 ) Z-scheme heterojunctions, which is optimized for photo-Fenton catalysis. CuS/CNNSs degrades 40 ppm 4-CP to undetectable in 20 min with a rate constant of 0.230 min −1 , 10x faster than Carbon-nitrogen nanosheets (CNNSs), showcasing its remarkable efficiency and the degradation efficiency remains above 80 % along with extremely excellent quantum efficiency (3.81 %) under NIR (1000 nm). It has strong catalytic stability and can cope with various complex water bodies with >90 % efficiency retention after 5 cycles. Moreover, we have delved into the intricate details of the degradation efficiency in real water system and various descriptors that affect the activation ability of catalysts by density functional theory (DFT). This strategy provides insight for pollutant degradation mechanisms for advanced photocatalyst R&D for wastewater treatment.