Density functional theory (DFT) calculation indicates that the NRR on Fe1.89Mo4.11O7/FeS2 has optimized nitrogen binding which facilitates the fast kinetics process through an enzymatic mechanism, and the protonation of N2 to form *N2H species is the potential-determining step (PDS) with the maximum ΔG values (+0.61 eV).
RHE) reveals the extensive NRR catalytic activity of this hybrid material. Further electrocatalysis of in alkaline electrolytes (NH3 yield of 86.3 μg h−1 mgcat.−1, FE of 53.6% at −0.4 V vs. RHE) in acidic electrolytes moreover they are all superior to most of the electrocatalysts reported to date. RHE) is more efficient towards the NRR than (NH3 yield of 51.0 μg h−1 mgcat.−1, FE of 43.9% at −0.5 V vs. The experiment results confirm that (NH3 yield rate of 105.3 μg h−1 mgcat.−1, FE of 54.7% at −0.4 V vs. By using (polyvinylpyrrolidone) as the precursor, two cost efficient FeMo-based electrocatalysts and were designed and fabricated for the NRR under room temperature and pressure conditions (RTP) via the easy-to-implement hydrothermal sulfuration method. Considering the major role of Mo-nitrogenase with the FeMo cofactor in the biological N2 fixation process, the design and preparation of Mo and Fe bi-active metal based hybrid materials for the NRR under ambient conditions is proposed in this work. Abstract: The development of high-efficiency noble-metal-free catalysts for the electrochemical nitrogen reduction reaction (NRR) to ammonia under ambient conditions has great significance in fertilizer production and energy storage.
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