π–π Stacking Enhanced Generation of Reactive Species in Donor–Acceptor Heterojunctions for High-Efficiency Photocatalytic Degradation of Endocrine-Disrupting Compounds under Solar Light

) is substantially elevated, enabling the complete degradation of 20 ppm methyltestosterone within 40 min under simulated solar irradiation. The PTQ10:Y6@CSC composite also demonstrates remarkable cycling stability, retaining 97.89% of its initial activity after 16 consecutive runs. Moreover, combining density functional theory simulations with experimental analyses, this study elucidates the underlying photodegradation pathways and reaction mechanisms by identifying the vulnerable attack sites on the methyltestosterone molecule. These findings provide not only a high-performance photocatalytic system for endocrine-disrupting compounds remediation but also fundamental insights into the structure-property relationships governing π-π stacked heterojunctions.