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

Abstract

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.