Boosting the Performance of Electrocatalytic NO Reduction to NH₃ by Decorating WS₂ with Single Transition Metal Atoms: A DFT Study

Ammonia (NH₃) is a crucial feedstock in chemical manufacturing. The electrocatalytic NO reduction reaction (eNORR) to NH₃ represents a promising alternative method for the green production of NH₃ and for environmental management. This study presents a comprehensive investigation of eNORR properties of single transition metal atoms deposited on WS₂ nanosheets (TM@WS₂). Our results indicate that 19 single TM atoms exhibit strong thermal stability. Among these, five specific TM@WS₂ catalysts—Ti, Mn, Co, Zr, and Hf—demonstrate remarkable eNORR activity, with limiting potentials of 0, −0.19, −0.26, 0, and −0.15 V, respectively. These catalysts effectively suppress the formation of byproducts (N₂O/N₂) and the hydrogen evolution reaction (HER), thereby ensuring high NH₃ selectivity. Our theoretical study confirms that TM@WS₂ catalysts are highly promising for achieving high activity, selectivity, and stability in eNORR, providing valuable insights for future experimental investigations into efficient NH₃ production.