Single-atom catalysts supported on a hybrid structure of boron nitride/graphene for efficient nitrogen fixation via...

Hexagonal boron nitride (BN) shows significant chemical stability and promising thermal nitrogen reduction reaction (NRR) activity but suffers from low conductivity in electrolysis with a wide band gap. To overcome this problem, two-dimensional (2D) BN and graphene (G) are designed as a heterostructure, namely BN/G. According to density functional theory (DFT), the higher conductivity of G narrows the band gap of BN by inducing some electronic states near the Fermi energy level (E_f). Once transition metals (TMs) are anchored in the BN/G structure as single atom catalysts (SACs), the NRR activity improves as the inert BN basal layer activates with moderate *NH₂ binding energy and further the band gap is reduced to zero. V (vanadium) and W (tungsten) SACs exhibit the best performance with limiting potentials of -0.22 and -0.41 V, respectively. This study helps in understanding the improvement of the NRR activity of BN, providing physical insights into the adsorbate-TM interaction.