“碳中和”战略下，碳载单原子铁材料因高利用率、高本征活性成为贵金属催化剂的重要替代方向，但其催化性能受活性位点结构与碳载体特性的复杂影响，构效关系不明是理性设计的主要瓶颈。结合光谱学、显微成像及理论计算技术，系统探究该材料的结构特性、活性位点识别方法及构效关联机制。研究结果表明:Fe-Nx配位结构的对称性与饱和度、碳载体孔结构及表面官能团是性能调控核心要素，通过配位调控与载体优化可实现多场景性能提升。最后，阐述其在氧还原、高级氧化等领域的应用潜力，为高品质催化剂研发提供理论支撑。
关键词: 碳载单原子铁 / 活性位点识别 / 构效关系 / 催化性能
Abstract:
Under the carbon neutrality strategy, carbon-supported single-atom iron materials have emerged as a significant substitutes to precious metal catalysts due to their high utilisation rate and intrinsic activity. However, their catalytic performance is complexly influenced by the structure of active sites and the characteristics of the carbon support, and the unclear structure-activity relationship constitutes a major bottleneck for rational design. Combining spectroscopy, microscopic imaging, and theoretical computational techniques, this study systematically investigates the structural characteristics, active site identification methods, and structure-activity correlation mechanisms of these materials. Results indicate that core performance-regulating factors are the symmetry and saturation of Fe-Nx coordination structures, and the pore architecture and surface functional groups of carbon supports. Performance can be improved across multiple scenarios through coordination control and support optimisation. Finally, the application potential in oxygen reduction and advanced oxidation processes is outlined, providing theoretical underpinnings for high-quality catalyst development.
Keywords: carbon-supported single-atom iron / active site recognition / structure-activity relationship / catalytic performance