Theoretical Insights and Design Strategies of Metal–Nitrogen–Carbon Catalysts for Electrochemical Nitrogen Reduction Reaction

Electrochemical nitrogen reduction reaction (NRR) is a sustainable and environmentally friendly method for ammonia synthesis, offering a promising alternative to the Haber–Bosch method. Despite its considerable potential, NRR is still plagued by a scarcity of efficient catalysts. Metal–nitrogen–carbon (M–N–C) catalysts exhibit unique advantages in achieving excellent NRR performance. Theoretical calculations are crucial in understanding and guiding the design of M–N–C catalysts. Herein, we summarize the theoretical progress and rational designs of M–N–C catalysts for NRR. The fundamental mechanisms of NRR are introduced, and the activity, selectivity, and stability exhibited by the M–N–C catalysts are analyzed in depth. Additionally, several design strategies for M–N–C catalysts are provided, including adjusting the central metal atoms, regulating the coordinative environments, and applying computational data-driven approaches to optimize the structures of M–N–C catalysts. Finally, a summary and outlook of M–N–C catalysts for NRR are given.