Synergistic Effect of Active Sites of Double‐Atom Catalysts for Nitrogen Reduction Reaction

Abstract Nitrogen fixation to produce ammonia is a vital process since nitrogen is an essential element for the human body. Industrial nitrogen fixation mainly relies on the Haber‐Bosch process. However, this process requires huge energy consumption and leads to pollution emission. In this study, the behaviors of intermediates in the nitrogen reduction reaction (NRR) are investigated for fifteen double‐atom catalysts (DACs) through density functional theory calculations, revealing that under the synergistic effect of active sites on appropriate DACs, intermediates can be adsorbed through different configurations according to the activity improvement needs. VFe−N−C shows the best catalytic activity for electrochemical NRR with a limiting potential of −0.36 V vs. the reversible hydrogen electrode. The proposed synergistic effect of active sites on DACs for NRR could provide a new method for design of NRR catalysts.