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Design of a graphene nitrene two-dimensional catalyst providing a well-defined site accommodating up to three metals, with application to N2 reduction electrocatalysis.

We consider here a novel two-dimensional catalyst M3-C2N that we apply to electrocatalytic N2 reduction. Using the PBE-D3 flavor of density functional theory (DFT), we studied 12 choices for the M3 metal clusters to find two cases: homonuclear Rh3-C2N and heteronuclear Co2Mo-C2N that are particularly promising for electrocatalytic reduction of N2.