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

The discovery of stable and noble-metal-free catalysts toward efficient electrochemical reduction of nitrogen (N₂ ) to ammonia (NH₃ ) is highly desired and significantly critical for the earth nitrogen cycle. Here, based on the theoretical predictions, MoS₂ is first utilized to catalyze the N₂ reduction reaction (NRR) under room temperature and atmospheric pressure. Electrochemical tests reveal that such catalyst achieves a high Faradaic efficiency (1.17%) and NH₃ yield (8.08 × 10⁻¹¹ mol s⁻¹ cm⁻¹ ) at -0.5 V versus reversible hydrogen electrode in 0.1 m Na₂ SO₄ . Even in acidic conditions, where strong hydrogen evolution reaction occurs, MoS₂ 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.