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To perform the electrochemical nitrogen reduction reaction (NRR) under milder conditions for sustainable ammonia production, electrocatalysts should exhibit high selectivity, activity, and durability. However, the key restrictions are the highly stable N≡N triple bond and the competitive hydrogen evolution reaction (HER), which make it difficult to adsorb and activate N2 on the surface of electrocatalysts, leading to a low ammonia yield and Faraday efficiency. Inspired by the enzymatic nitrogenase process and using the Fe-Mo as the active center, here we report supported Fe2Mo3O8/XC-72 as an effective and durable electrocatalyst for the NRR. Fe2Mo3O8/XC-72 exhibited NRR activity with an NH3 yield of 30.4 μg·h−1·mg−1 (−0.3 V) and a Faraday efficiency of 8.2% (−0.3 V). Theoretical calculations demonstrated that the electrocatalytic nitrogen fixation mechanism involved the Fe atom in the Fe2Mo3O8/XC-72 electrocatalyst acting as the main active site in the enzymatic pathway (*NH2 → *NH3), which activated nitrogen molecules and promoted the NRR performance.
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