FeMo₃S₄ for Efficient Nitrogen Reduction Reaction

In nature, the N2-fixing microorganisms mainly utilize the nitrogenase enzymes to achieve biological N2 fixation, where the FeMoS cofactor functions as the key active site in the enzymatic nitrogenase process. Inspired by the FeMoS cofactor nitrogenase, we report FeMo3S4 as an effective and durable electrocatalyst for the nitrogen reduction reaction (NRR). The prepared FeMo3S4 nanorods presented a brilliant NRR performance, with both a high NH3 yield of 65.3 μg h–1 mg–1 and a high Faradaic efficiency of 19.2% at −0.3 V, outperforming nearly all the Fe- and Mo-based catalysts and most first-class catalysts reported to date. Theoretical computations disclosed that the high NRR performance of FeMo3S4 originated from its surface-exposed and low-coordinate Fe sites, which could activate the NRR with a low limiting potential (−0.72 V) and concurrently impede hydrogen evolution to achieve a high N2-to-NH3 selectivity.