Screening of transition metal single atom catalysts supported on B36 cluster for nitrogen fixation

Developing efficient catalysis for dinitrogen (N2) fixation is a very important and challenging issue in chemistry. A large number of recent studies have shown that boron containing materials have good catalytic activity for nitrogen reduction reaction (NRR). Meanwhile, many theoretical and experimental studies also focus on the pure boron cluster system. The small size and extremely lack of electrons of the pure boron cluster system make its catalytic performance after being anchored with transition metals (TM) become very promising. Herein, we reported that the potential of a series of TM atoms (including Sc–Zn, Nb, Mo, Ru, Rh, Pd, Ta, W, Re, Os, Ir, Pt) anchored on B36 cluster for NRR. It is found that the Re-anchored B36 is the most promising candidate with a limiting potential of −0.48 V via distal mechanism, and it also has good stability, catalytic activity and selectivity for NRR. It is worth noting that there are relatively rare researches on Re-based catalysts for N2 fixation, our findings suggest that the Re-doped materials should receive attention for NRR.