Abstract
The electrochemical nitrogen reduction reaction (NRR) is an emerging nitrogen fixation method in recent years. Double-atom catalysts compensate for the disadvantage of single-atom catalysts having only one active site, improving catalytic reaction activity. Herein, using a four-step high-throughput screening strategy with density functional theory (DFT) calculations, 45 homonuclear and heteronuclear catalysts, namely, transition metal dimers anchored on nitrogen-doped graphene (TM1TM2/N6–1, TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Mo), were systematically studied to evaluate their catalytic performance for NRR. Our results showed that 16 catalysts stand out, among them, ScMo/N6–1 has an ultralow limiting potential of -0.09 V and a Faradaic efficiency of 100 %. This work provides a group of promising candidates and a reasonable high-throughput design strategy for NRR catalysts.
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