Figure 9.

The density of states (DOS) of each system. The Fermi energy is at 0 eV. The black line is total DOS, and the other colored lines are partial DOS of each element. The DOS of (a) Pristine WS₂ (Figure 3a), (b) H₂/WS₂ (Figure 8a), (c) S-vacancy (Figure 3b), (d) H₂/S-vacancy (Figure 8c), (e) O-S substitution (Figure 3c), and (f) H₂/O-S substitution (Figure 8e). The red arrow indicates the in-gap state and the blue arrow the new filled state.