Boosting the Performance of Electrocatalytic NO Reduction to NH by Decorating WS with Single Transition Metal Atoms: A DFT Study.

Ammonia (NH) is a crucial feedstock in chemical manufacturing. The electrocatalytic NO reduction reaction (eNORR) to NH represents a promising alternative method for the green production of NH and for environmental management. This study presents a comprehensive investigation of eNORR properties of single transition metal atoms deposited on WS nanosheets (TM@WS). Our results indicate that 19 single TM atoms exhibit strong thermal stability. Among these, five specific TM@WS 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 (NO/N) and the hydrogen evolution reaction (HER), thereby ensuring high NH selectivity. Our theoretical study confirms that TM@WS catalysts are highly promising for achieving high activity, selectivity, and stability in eNORR, providing valuable insights for future experimental investigations into efficient NH production.