A schematic diagram illustrating the critical role of crystal planes in the design of a composite catalyst for water photolysis and hydrogen production.
Recently, Professor Xiong Yujie from the University of Science and Technology of China collaborated with Prof. Jiang Jun and Associate Professor Zhang Qun from the Luo Yi research team to achieve significant progress in the "three-in-one" approach—material design, synthesis, theoretical simulation, and advanced characterization.
For the first time, the researchers successfully demonstrated the synergy between the intrinsic charge distribution within semiconductors and the Schottky barrier-driven charge transfer at semiconductor-metal interfaces by carefully designing the crystal planes on the semiconductor surface. This innovative approach significantly enhanced the performance of photocatalytic water-splitting catalysts. The findings were published in *Angewandte Chemie*, with doctoral students Wang Lili and Ge Jing as co-first authors.
For years, the industry has relied on the Schottky barrier between semiconductors and metals to improve the separation of photogenerated electron-hole pairs and enhance photocatalytic efficiency. In composite catalyst design, the surface work function of the semiconductor plays a key role in determining the potential barrier energy.
Through photodeposition experiments and theoretical simulations, the research team discovered that different crystal planes of semiconductors exhibit significant variations in surface work functions. This leads to the migration of excited electrons and holes to different surface planes, resulting in spatially dependent charge distribution and separation.
Building on this discovery, the researchers manipulated 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. Ultrafast spectroscopy and photocurrent measurements confirmed that this design improved electron-hole separation efficiency by several dozen times, leading to a substantial increase in photocatalytic activity.
This breakthrough deepens our understanding of charge behavior in composite materials and offers new insights for the development of more efficient photocatalytic systems for hydrogen production from water.
The study was supported by multiple funding sources, including the Ministry of Science and Technology's "973" Program, the National Natural Science Foundation of China, the National Youth 1000 Plan, the Chinese Academy of Sciences' 100-Talent Program, the CAS Pilot Project, and the USTC Major Project Development Fund.
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