Fig. 8: Structural model of O, OH and OOH species adsorption configurations and oxygen evolution reaction profile.

a, b Optimized structures of OH, O and OOH species on the surface of 2D MoSH monolayer on both H-side and S-side, respectively. c The free energy profile of OER mechanisms on the 2D MoSH monolayer at the U = 0 V on both H-side and S-side represents with blue and red color, respectively.