Theoretical screening of double-atom metals anchored on defective boron nitride for N2 reduction

Density function theory (DFT) calculations are employed to investigate double transition metal atoms anchored on the defective boron nitride for N₂ reduction in this work. By comparing the stability, N₂ adsorption energy, selectivity and activity of NRR, Mn₂@d-BN with N defect, and TM₂@d-BN (TM = Fe, V, Co and Mn) with B defect are selected as candidates. Moreover, the result shows that Mn dimer anchored on BN with B defect exhibit excellent catalytic performance for nitrogen reduction via alternating mechanism, with the potential of − 0.44 V. With regard to this work, we provide a screening scheme to explore highly efficient double-atom metals catalysts for the electrocatalytic nitrogen reduction reaction.