Feng Yuqing, Chen Yushun, Zheng Li, Chen Xuetao, Li Tan, Zhao Wenbo
Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650500, China.
iScience. 2025 Jul 9;28(8):113080. doi: 10.1016/j.isci.2025.113080. eCollection 2025 Aug 15.
Descriptors are quantitative or qualitative measures that capture key properties of a system. In catalysis, they are essential for understanding the relationship between a material's structure and its function, facilitating the design and optimization of new catalytic materials and processes. Since the introduction of energy descriptors in the 1970s, various approaches, ranging from electronic properties to data-driven techniques, have been developed to construct these descriptors. This review first categorizes the different types of descriptors, including energy, electronic, and data-driven approaches. It then explores their applications in active site design and finally concludes with a discussion on the challenges and opportunities in advancing catalytic site design.
描述符是用于捕捉系统关键特性的定量或定性度量。在催化领域，它们对于理解材料结构与其功能之间的关系、推动新型催化材料和工艺的设计与优化至关重要。自20世纪70年代引入能量描述符以来，已开发出从电子性质到数据驱动技术等各种方法来构建这些描述符。本综述首先对不同类型的描述符进行分类，包括能量、电子和数据驱动方法。然后探讨它们在活性位点设计中的应用，最后讨论推进催化位点设计面临的挑战和机遇。
