Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

By first-principles computations, we investigated the electrocatalysis of transition metal atom-anchored C₂N monolayers (TM_x@C₂N, x = 1 or 2) for N₂ fixation and proposed that Mo₂@C₂N is a promising electrocatalyst for the reduction of N₂ to NH₃.