fig5

Figure 5. Theoretical investigation. (A) Differential charge density of Cu-MoS₂ and CuO-MoS₂/MoO₃ model, purple and blue regions respectively, manifests the charge accumulation and depletion; The PDOS of (B) Mo-d and (C) S-p in the four catalyst models; Gibbs free energy diagram for (D) HER process on MoS₂ and Cu-MoS₂ (Cu-Mo interfacial site), and (E) OER process on MoS₂/MoO₃ and CuO-MoS₂/MoO₃ (CuO-MoS₂/MoO₃ interfacial site); Reaction pathways of (F) HER process on Cu-MoS₂ at Cu-Mo interfacial site and (G) OER process on CuO-MoS₂/MoO₃ at CuO-MoS₂/MoO₃ interfacial site.