Defective Mo2C as a promising electrocatalyst for the nitrogen reduction reaction

Abstract

The electrocatalytic nitrogen reduction reaction under ambient conditions is considered as a promising alternative to the Haber–Bosch process for NH₃ production. However, developing low-cost and high-efficiency electrocatalysts for N₂ reduction remains a challenge. Herein, we propose V_C-Mo₂C with C vacancies as a novel nitrogen reduction reaction (NRR) electrocatalyst based on density functional theory (DFT) calculations. The computational results show that N₂ in the gas phase can be fully activated on the surface of V_C-Mo₂C and can be efficiently reduced to ammonia via a dissociative–associative path with a low limiting potential (−0.43 V). The presence of vacancies enhances the catalytic performance and the collaboration between Mo3 around the vacancies and the remaining substrate d-Mo₂C facilitates the overall catalytic reaction. V_C-Mo₂C also well suppresses the hydrogen evolution reaction (HER) with high selectivity. The present work opens up a new way to promote the sustainable production of NH₃.