单原子催化剂在电化学合成氨中的理论研究进展

传统Haber-Bosch工艺合成氨需要大量的能源消耗和复杂的工厂基础设备。在可再生能源的推动下，将氮气电化学还原为氨被认为是替代Haber-Bosch工艺最有效的方法，这在科学界引起了极大的关注。然而，这个过程受到氨产量和法拉第效率低的影响，因此开发更有效的电催化剂对其实际应用至关重要。在之前报告的催化剂中，单原子催化剂（SACs）在高效利用原子和不饱和配位方面表现出显著优势，这为优化催化剂性能提供了巨大的空间。文章综述了单原子催化剂在电化学合成氨中的理论研究，详细分析了贵金属催化剂、非贵金属催化剂和非金属催化剂这3类单原子催化剂的性能表现，旨在为电化学合成氨技术的发展提供理论参考。

Theoretical Research Progress of Single Atom Catalysts in Electrochemical Synthesis of Ammonia

Ammonia synthesis in the traditional Haber-Bosch process requires large energy consumption and complex plant infrastructure. Driven by the development of renewable energy， electrocatalysts for the nitrogen reduction reaction （NRR） have attracted ever-growing attention and have been considered as the most efficient alternative to the catalyst in the Haber-Bosch process. However， this process suffers from low NH₃ production and Faradaic efficiency. Therefore， the development of more efficient electrocatalysts is crucial for their practical applications. Among the previously reported catalysts， single-atom catalysts （SACs） exhibit significant advantages in efficient utilization of atoms and unsaturated coordination， providing a huge scope for optimizing catalyst performance. In this paper， the theoretical research of single-atom catalysts in electrochemical ammonia synthesis is reviewed， and the performance of three types of single-atom catalysts， namely noble metal catalysts， non-precious metal catalysts and metal-free catalysts， is analyzed in detail， aiming to provide new ideas for the development of electrochemical ammonia synthesis technology.