A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation.

N2 fixation is one of the most challenging tasks in chemistry. Recently, tremendous efforts have been devoted to transition metal-based materials. However, metal-free catalysts for N2 conversion have been rarely explored. Here, by using density functional theory, we predict, for the first time that a single B-atom decorated BN edge (B@BN) can act as a metal-free catalyst for the conversion of an N2 molecule to NH3 under ambient conditions. N2 fixation on the B@BN edge exhibits an extremely low overpotential of only 0.13 V through a distal mechanism. Moreover, fast removal of the produced NH3 molecule is observed with an uphill Gibbs free energy change of only 0.35 V, which is lower than those of ever-reported electrocatalysts such as Mo-doped BN and 2D Mxene. Our findings highlight a novel single atom metal-free catalyst for N2 fixation, providing a cost-efficient process for sustainable NH3 production.