Computational Study of MoN₂ Monolayer as Electrochemical Catalysts for Nitrogen Reduction

Metallic two-dimensional materials are emerging as promising catalysts for several reactions. This work reports a computational study of molybdenum nitride (MoN₂) nanosheet as a catalyst for ammonia synthesis at room temperature under the scheme of density functional theory. Pure MoN₂ shows excellent performance for dinitrogen adsorption and activation, but large energy input is needed to refresh the surface following the reaction. Iron (Fe) doping can effectively improve it to achieve full nitrogen reduction with a calculated overpotential of 0.47 V, indicating that Fe-doped MoN₂ is a promising catalyst for electrochemical synthesis of ammonia from water and air.