Screening of Transition Metal (Sc to Zn) Decorated Mo₃C₂ MXenes as a Catalyst Under Ambient Conditions for N₂ to NH₃ Electrocatalysis Using First Principles Method

In this study, 3d transition metal (TM) atom‐decorated MXenes (TM@Mo 3 C 2 where TM = ScZn) are used as potential catalysts for the nitrogen reduction reaction (NRR) using density functional theory‐based screening. The favorable work function, strong N 2 activation, effective hydrogen evolution reaction (HER) suppression, and high current density collectively establish V@Mo 3 C 2 as a highly promising NRR catalyst, warranting in‐depth exploration. Ab initio molecular dynamics simulations confirm the thermal stability of V@Mo 3 C 2 at 300 K. The side‐on N 2 adsorption on V@Mo 3 C 2 favors enzymatic and consecutive reaction pathways. Notably, the reaction free‐energy changes in the consecutive pathway are exothermic, contributing to an exceptionally low potential‐determining step. Furthermore, V@Mo 3 C 2 demonstrates a Faradaic efficiency value of 99.9%. Overall, V@Mo 3 C 2 exhibits remarkable selectivity for the NRR compared to the HER, exhibiting a low current density, which inhibits the HER and high Faradaic efficiency. These findings demonstrate the potential of alternate TM‐based MXenes surfaces, such as V@Mo 3 C 2 , for efficient ammonia synthesis.