Molecular‐Level Regulation Strategies Toward Efficient Charge Separation in Donor−Acceptor Type Conjugated Polymers for Boosted Energy‐Related Photocatalysis

Abstract The development of efficient photocatalysts for artificial photocatalytic energy conversion is an intriguing strategy. Promisingly, conjugated polymers (CPs) have been actively investigated as alternatives to traditional inorganic semiconductors for photocatalysis due to their molecularly tunable optoelectronic properties, thus providing a great platform for molecular design. Incorporating donor (D) and acceptor (A) units into the backbone of CPs ensures an adequate D−A interface, which is essential for facilitating charge separation. This approach also allows for tunable bandgaps and optoelectronic properties, leading to significant progress in photocatalytic energy conversions in recent years. Here, the fundamentals of D–A type CPs for photocatalysis are initially outlined, followed by advanced experimental methods and density functional theory (DFT) calculations for investigating carrier dynamics. Then, a detailed exposition of the synthetic strategies for D−A type CPs is carried out. Their extensive applications in diverse energy‐related photocatalytic conversions, such as hydrogen evolution, oxygen evolution, overall water splitting, CO 2 reduction, N 2 reduction, and H 2 O 2 evolution are comprehensively presented. This review provides new and comprehensive insights into the molecular‐level design of D−A type CPs catalysts for boosted photocatalytic energy conversion, which is expected to further advance the development of CPs in photocatalysis.