Enhanced layer-layer interaction via a tunable C60 layer in Mo2CTx-based catalyst for ammonia synthesis

Abstract

Molybdenum (Mo) serves as the key site in the nitrogenase enzyme, catalyzing the conversion of N₂ into NH₃ under ambient conditions. However, the strong affinity of Mo sites for N₂ hinders H₂ adsorption due to the competitive nature of N₂ and H₂ on a single site, resulting in an unsatisfactory ammonia synthesis performance. Here, we propose an approach of intervening C₆₀ layer as a second site for H₂ adsorption on two-dimensional Mo₂CT_x. The C₆₀ layer thickness is readily tunable by varying its loading content. An optimal C₆₀ layer significantly enhances the electronic interaction between the C₆₀ layer and the Mo₂CT_x layer, leading to a remarkable decrease in the work function and an increase in the electron density of Mo atoms. Therefore, the separate adsorption of N₂ and H₂ on distinct sites is substantially facilitated. The present work offers insights into the correlation between structure and performance in NH₃ synthesis catalysts.