Two-dimensional titanium nitride as a highly active electrocatalyst for ammonia production via NO electroreduction

Promising downhill and natural electrocatalysis characteristics for NO-reduction are obtained from the single-layer hexagonal TiN. Interestingly, the highest yield of NH3 by TiN electrocatalysis is shown to be at atmospheric pressure, indicating its feasibility for applications under ambient conditions. Two possible adsorption configurations for NOER, side-on and end-on are achieved. The NO side-on configuration binds more strongly to the TiN surface rather than the end-on. The mentioned NO-reduction leads to the formation of two byproducts (NH3 and N2H2) controlled by the coverage of NO molecules. The NH3 formation under low NO coverage has an overall downhill free-energy profile, indicating that the TiN structure is an excellent catalyst for NOER at the early stages of NO contamination. Favorably, low NO concentration leads to a higher yield of NH3 formation, which is also fascinating.