In Situ Exsolved FeRu Nanoparticles‐Enhanced Biomimetic Electrode for Intermediate Temperature Ammonia Synthesis and Simulation

Ammonia is an important fundamental chemical feedstock and hydrogen carrier. The conventional routes of ammonia synthesis via Haber‒Bosch process suffer from high energy consumption and substantial carbon emissions, highlighting the urgent need for an alternative technology under moderate conditions that is both efficient and sustainable. Here, the electrochemical synthesis of NH₃ is demonstrated and simulated using a biomimetic electrode in a protonic ceramic electrochemical cell (PCEC). Inspired by active center structure of nitrogenase, FeMo-based electrodes are rationally designed and integrated with in situ exsolved FeRu nanoparticles, leading to significantly enhanced N₂ activation and reduction kinetics. At 500 °C and 0.2 V, the electrode exhibits an excellent NH₃ synthesis rate of 4.06 × 10^-10 mol s^-1 cm^-2 and remains relatively stable over 100 h. Simulations indicate that elevated temperatures at high voltages, rather than the competing hydrogen evolution reaction (HER), may suppress NH₃ synthesis. This work integrates experimental results and multiphysics simulations, offering a promising strategy for efficient NH₃ production and expanding the catalytic applications of PCEC.