Defective Mo 2 C as a promising electrocatalyst for the nitrogen reduction reaction.

The electrocatalytic nitrogen reduction reaction under ambient conditions is considered as a promising alternative to the Haber-Bosch process for NH 3 production. However, developing low-cost and high-efficiency electrocatalysts for N 2 reduction remains a challenge. Herein, we propose V C -Mo 2 C with C vacancies as a novel nitrogen reduction reaction (NRR) electrocatalyst based on density functional theory (DFT) calculations. The computational results show that N 2 in the gas phase can be fully activated on the surface of V C -Mo 2 C 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-Mo 2 C facilitates the overall catalytic reaction. V C -Mo 2 C 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 NH 3 .