Hydrogen peroxide (H2O2) is a promising energycarrier and is widely implemented as an eco-friendly oxidant inorganic synthesis, wastewater treatment, and other industrial andhealthcare sectors. The photocatalytic H2O2 production using O2and H2O as raw materials, powered by sunlight, represents a greenchemical process with the advantages of mild reaction conditions,controllable operation, and negligible secondary pollution. Withincreased focus on sustainable H2O2 production, a comprehensiveand timely review is needed to deepen the insight into this energyconversion process from material design strategies to dynamiccatalytic mechanisms. In this review, the photocatalytic pathwaysfor H2O2 production and the modification strategies for promisingphotocatalysts are systematically discussed. Moreover, advanced synchrotron radiation X-ray absorption spectroscopy and itsapplication to the energy conversion process of photocatalytic H2O2 generation are carefully analyzed. Finally, the review outlinesthe challenges and future prospects associated with photocatalytic H2O2 production, which aims to offer valuable insights andguidelines for the rational design of high-performance photocatalysts toward H2O2 generation.