Two-dimensional Titanium Nitride as a Highly Active Electrocatalyst for Ammonia Production via NO Electroreduction

Abstract

Abstract Promising downhill and natural electrocatalysis characteristics for NO-reduction are obtained from the single-layer hexagonal TiN. Interestingly, the highest yield of NH \(_3\) 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 (NH$_3$ and N \(_2\) H$_2$) controlled by the coverage of NO molecules. The NH$_3$ 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 NH$_3$ formation, which is also fascinating.