A schematic diagram illustrating the critical role of crystal planes in the design of a composite catalyst for water photolysis and hydrogen production is shown below.
Recently, Professor Xiong Yujie from the University of Science and Technology of China collaborated with Professor Jiang Jun and Associate Professor Zhang Qun from the Luo Yi Research Team to make significant progress in the "three-position integration" approach—material design and synthesis, theoretical simulation, and advanced characterization. Their work has led to new insights into the development of efficient photocatalysts for hydrogen production through water splitting.
For the first time, the research team successfully achieved synergy between the intrinsic charge distribution within semiconductors and the Schottky barrier-driven charge transfer between semiconductors and metals by carefully designing the crystal planes on semiconductor surfaces in semiconductor-metal composite structures. This innovative approach significantly enhanced the performance of photocatalytic water-splitting systems. The findings were published in the renowned journal *Angewandte Chemie*, with doctoral students Wang Lili and Ge Jing as co-first authors.
For many years, the industry has relied on the Schottky barrier formed at the interface between semiconductors and metals to improve the separation of photogenerated electron-hole pairs and enhance the photocatalytic quantum efficiency. In the design of composite catalysts, the surface work function of the semiconductor plays a key role in determining the potential barrier energy.
In this study, the research team conducted photodeposition experiments combined with theoretical simulations, revealing that different crystal planes of semiconductors exhibit significant variations in their surface work functions. This leads to distinct migration paths for light-excited electrons and holes, resulting in spatially dependent charge distribution and separation.
Based on these findings, the researchers controlled the interaction between charge transfer at the Schottky junction and the intrinsic space charge distribution in the semiconductor by adjusting the crystal planes in the composite structure. Through ultrafast spectroscopy and photocurrent measurements, they demonstrated that this design can boost electron-hole separation efficiency by several dozen times, leading to a substantial improvement in photocatalytic activity.
This breakthrough not only deepens our understanding of charge behavior in composite materials but also provides valuable guidance for the future design of highly efficient photocatalytic systems for hydrogen production from water. The research was supported by multiple funding programs, including the National Key R&D Program, the National Natural Science Foundation of China, the Youth 1000 Plan, the Chinese Academy of Sciences' 100-person program, and the USTC Major Project Development Fund.
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