The Single-Mo-Atom-Embedded-Graphdiyne Monolayer with Ultra-low Onset Potential as High Efficient Electrocatalyst for N2 Reduction Reaction

Here, transition-metal-embedded (TM = Sc, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd and Ag) graphdiyne monolayer (TM@GDY) has been systematically investigated as nitrogen (N2) Reduction Reaction (NRR) based on Density Functional Theory (DFT) calculations. Our study indicates that the catalytic activity of Mo@GDY can not be evaluated only by the N2 adsorption strength on the surface of the catalyst. Instead, the interactions between hydrogen and the next nearest nitrogen atoms (H-N2) should also be considered during the first hydrogenation.