Truncated Conjugate Structure Improves Solar‐Driven Hydrogen Peroxide Production Catalyzed by Benzobisthiazole‐Based Conjugated Polymers

Abstract The solar‐driven production of hydrogen peroxide from water and air presents a promising and sustainable alternative to the conventional anthraquinone oxidation process. In this work, a series of benzobisthiazole‐based conjugated polymers with tailored 1D, 2D, and 3D architectures are successfully constructed through precise dimensional engineering and molecular structure design. The study demonstrates that the 3D benzobisthiazole‐based conjugated polymer material (BBTz‐3D) possesses unique advantages due to its discontinuous conjugated structure. It can effectively utilize the truncation effect of sp 3 C atoms in its molecular framework, which leads to the formation of localized electronic states within the material, thereby hindering the electron transfer pathway. Furthermore, the introduction of benzobisthiazole units expands the light absorption range of the system and facilitates the charge separation of photogenerated carriers. Therefore, the optimized system achieves a hydrogen peroxide generation rate of 7970.51 µmol g −1 h −1 in pure water. Moreover, under natural sunlight irradiation for three hours, the photocatalytic system demonstrated exceptional performance in Erhai Lake water, achieving a substantial hydrogen peroxide production of 6737.27 µmol g −1 . This research presents a valuable approach for the rational design and synthesis of high‐performance organic photocatalysts, offering significant advancements in both fundamental understanding and practical applications of solar energy conversion.