Synergistic effect of mesoporous graphitic carbon nitride and peroxydisulfate in visible light-induced degradation of atenolol: A combined experimental and theoretical study.

[Display omitted] • Mpg-CN was prepared and used with PDS for photodegradation of ATN. • DFT calculations reveal ATN has chemical adsorption states on active sites. • Experimental and theoretical results confirmed the electron acceptor role of PDS. • Primary degradation mechanisms of ATN were investigated by DFT calculations. • Possible degradation pathways were proposed with mass spectrometry analysis. The visible light sensitive metal-free mesoporous graphitic carbon nitride (mpg-CN) was fabricated for photodegradation of atenolol (ATN), a widely used drug for cardiovascular diseases. Peroxydisulfate (PDS) as an electron acceptor as well as a radical origin was introduced to enhance the catalytic performance, and retaining the nature of metal-free and mesoporous of mpg-CN. The photo-induced holes, SO 4 − and O 2 − were identified as the active species. Integrated with density functional theory (DFT) calculations and photoelectrochemical experiments, the interaction among PDS, catalyst, and ATN is unveiled. PDS can obtain an electron from the catalyst, hence to improve the separation of electron-hole pairs and activates itself. ATN has stable chemical adsorption states on catalyst surface. Then the electron-deficient catalysts can acquire electrons from ATN. In addition, primary degradation sites of ATN and following possible degradation pathways were explored with DFT calculations and mass spectrometry analysis. [ABSTRACT FROM AUTHOR]