Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction

Abstract The electrochemical nitrogen reduction reaction (NRR) is considered as a promising alternative to the traditional Haber–Bosch process, but the development of a highly active and selective electrocatalyst remains a great challenge. In this research, density functional theory calculations are performed to screen a series of heteronuclear and homonuclear transition metal dimers anchored on nitrogen‐doped graphene (M 1 M 2 @N6 and M 1 M 1 @N6, M 1 , M 2 = Mn, Fe, Co, Ni, Mo) for NRR. Among them, heteronuclear CoMo@N6 is screened out as the most promising electrocatalyst because of its high selectivity, activity, and stability. This work not only predicts a promising electrocatalyst candidate for NRR, but also provides a useful guideline for the rational design of heteronuclear double atom catalysts.