▎ 摘　　要

We consider here a novel two-dimensional catalyst M-3-C2N that we apply to electrocatalytic N(2)reduction. Using the PBE-D3 flavor of density functional theory (DFT), we studied 12 choices for the M(3)metal clusters to find two cases: homonuclear Rh-3-C2N and heteronuclear Co2Mo-C2N that are particularly promising for electrocatalytic reduction of N-2.