Fig. 5: The reaction trend of CO₂ hydrogenation pathways on Mo-S-Mo/CTF.

The DFT-calculated Gibbs free energy profile for the stepwise hydrogenation of CO₂ to CH₃OH. Transition states (TS1, TS2, etc.) and free energy changes (eV) are labeled. Each reaction state (1-12) corresponds to the atomic configurations shown inset the figure.