▎ 摘　　要

The Haber-Bosch (H-B) process might take placeby electrochemicalnitrogen reduction reaction (NRR) to generate ammonia if appropriateelectrocatalysts can be matured. We methodically investigate the reactionmechanisms of the electrochemical NRR on a single-atom metal anchoredpenta-graphene (TM-PG, TM = Sc-Hg) by density functional theorycomputations. Particularly, 14 TM-PGs including Ti-, V-, Cr-, Co-,Cu-, Nb-, Mo-, Tc-, Ru-, Rh-, W-, Re-, Os-, and Ir-PG are selectedbenefiting from their high activity for the NRR (limiting potential