Mixture screening strategy of efficient transition metal heteronuclear dual-atom electrocatalysts toward nitrogen fixation

To rapidly design nitrogen reduction reaction (NRR) electrocatalysts with superior activity and selectivity is a great challenge. Herein, we propose a simple mixture strategy including three screening steps and a descriptor to predict NRR electrocatalysts with outstanding activity and selectivity based on density functional theory (DFT). Twenty-eight candidate transition-metal dimers anchored on nitrogen-doped graphene were systematically investigated through our mixture strategy. The results show that VRu-NC exhibits a high NRR activity and suppression of the competitive hydrogen evolution reaction (HER) following the mixed mechanism with a favorable limiting potential (U_L) of -0.21 V. Finally, the mechanism of the catalytic reaction pathway was investigated according to the profile of atomic orbitals and electronic properties. This work proposes a feasible strategy for rapid screening of the high-performance of double atomic electrocatalysts with excellent activity and selectivity for the NRR.