Single transition metal atom modified MoSe2 as a promising electrocatalyst for nitrogen Fixation: A first-principles study

Single atom electrocatalysts show great potential to nitrogen reduction reaction (NRR). Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy. It is found that W/MoSe2 has a better NRR catalytic activity than others due to the larger charge composition with N2 molecule. Furthermore, the limiting potential has a quasi-linear relationship with the N2 adsorption energy, which is also related to the changes of charge composition. The result highlights a new family of efficient TM/MoSe2 catalysts for NRR.