Theoretical study of transition metal doped ?-borophene nanosheet as promising electrocatalyst for electrochemical reduction of N2

Ammonia synthesis is an essential industrial production process. Through first principle calculations, this work investigated 3d/4d transition metal (TM) embedded alpha-borophene monolayer (BM-alpha) as efficient electrocatalyst for N2 reduction reaction (NRR). The computational results show that V, Cr, and Mo@BM-alpha exhibit excellent catalytic activity for ammonia synthesis via the enzymatic pathway. Analyses reveal that the unoccupied d orbitals of TM (V, C, and Mo) accept lone pair electrons from N2 while the anti-bonding orbitals of N2 accept a large amount of negative charge from TM, which lead to the elongation of the N---N triple bond, thus effectively activating the nitrogen. In addition, V@BM-alpha and Mo@BM-alpha show a strong suppressive effect on hydrogen evolution reaction (HER) and overcome the possible oxidation on the catalyst surface. Our results demonstrate the alpha-borophene is a superior substrate for single atom catalysts which can be designed as high performance NRR electrocatalysts.

Automated summary

This study investigates V, Cr, and Mo@BM-alpha as efficient electrocatalysts for ammonia synthesis via the enzymatic pathway. The results show that these catalysts can effectively activate nitrogen and suppress hydrogen evolution reaction, making them promising for industrial applications.