Regulating Benzothiadiazole-Based Covalent–Organic Frameworks to Boost Hydrogen Peroxide Photosynthesis and Pathogenic Bacterial Elimination

Benzothiadiazole offers an effective charge transfer channel and serves as a suitable unit for constructing donor–acceptor (D–A) covalent–organic frameworks (COFs), yet systematic investigation on benzothiadiazole-containing COFs is still rare. Herein, we construct four highly crystalline COFs and carefully explore their H 2 O 2 photosynthetic efficiency. Changing the donor unit from phenyl to naphthalenyl group effectively enhances the H 2 O 2 yield rate by nearly 3-fold, highlighting the importance of regulating D–A configuration. The optimized COF (BTpaNda) presents a high H 2 O 2 yield rate of 10,122 μmol g –1 h –1 . Theoretical calculations reveal that BTpaNda COF has the lowest Gibbs free energy in rate-determining oxygen-containing intermediate formation, corroborating the superb H 2 O 2 photosynthesis. Furthermore, the BTpaNda COF demonstrates good stability and excellent bacterial elimination effects with the involvement of oxygen-containing intermediates. Thus, the structural regulation of benzothiadiazole-containing COFs on photocatalytic H 2 O 2 generation and cascade bacterial elimination with oxygen-containing intermediate generation is demonstrated.