Activation of inert surface of monolayer MoS2 2 by transition metal and nitrogen co-doping to promote hydrogen evolution reaction

In this work, we systematically investigate the possible H adsorption sites, charge density difference, partial density of states, p-band center and Bader charge of transition metal (TM) and nitrogen (N) co-doped monolayer MoS2. 2 . The results show that the equilibrium of H adsorption and desorption can be achieved in TM-N co-doped monolayer MoS2. 2 . The U G H at the S site of Co-N co-doped system is-0.05 eV, which is better than that of traditional Pt site (UGH= U G H =-0.09 eV) and Mo site at the MoS2 2 edge (UGH=0.08 U G H =0.08 eV). This work has important implications for designing more efficient electrocatalysts.