Electrochemical Ammonia Synthesis via Nitrogen Reduction Reaction on a MoS2 Catalyst: Theoretical and Experimental Studies

Abstract The discovery of stable and noble‐metal‐free catalysts toward efficient electrochemical reduction of nitrogen (N 2 ) to ammonia (NH 3 ) is highly desired and significantly critical for the earth nitrogen cycle. Here, based on the theoretical predictions, MoS 2 is first utilized to catalyze the N 2 reduction reaction (NRR) under room temperature and atmospheric pressure. Electrochemical tests reveal that such catalyst achieves a high Faradaic efficiency (1.17%) and NH 3 yield (8.08 × 10 −11 mol s −1 cm −1 ) at −0.5 V versus reversible hydrogen electrode in 0.1 m Na 2 SO 4 . Even in acidic conditions, where strong hydrogen evolution reaction occurs, MoS 2 is still active for the NRR. This work represents an important addition to the growing family of transition‐metal‐based catalysts with advanced performance in NRR.