Dichalcogenides as Emerging Electrocatalysts for Efficient Ammonia Synthesis: A Focus on Mechanisms and Theoretical Potentials

Abstract Developing sustainable technologies for ammonia production through electrochemical reactions offers a promising alternative by leveraging renewable energy sources to produce ammonia under ambient conditions. These methods include nitrogen reduction reaction (NRR), nitric oxide reduction reaction (NORR), nitrite reduction reaction (NO 2 RR), and nitrate reduction reaction (NO 3 RR). Optimizing energy efficiency (EE) in electrochemical ammonia synthesis has become increasingly crucial as commercialization approaches. Herein, this work offers a comprehensive study of system EE improvements through the theoretical voltage calculations based on pH and the expansion of bifunctional catalysts like transition metal dichalcogenides (TMDs), which can efficiently catalyze the oxygen evolution reaction (OER) and ammonia synthesis. The review summarizes the pH‐dependent redox potential and Pourbaix diagrams for NRR, NO 2 RR, and NO 3 RR, offering insights into the potential‐pH regions where nitrogen and nitrogen oxides are reduced to NH 3 . Incorporating theoretical voltage calculations into system design enables researchers to minimize energy losses better and improve overall performance. Finally, the review wraps up by exploring the roles of TMD catalysts in different reaction mechanisms and identifying potential areas for improvement. The broader impact of this review lies in its potential to transform ammonia production into alignment with global efforts to reduce greenhouse gas emissions.