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

Abstract

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.