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. 2023 Oct 20;14:6666. doi: 10.1038/s41467-023-42337-9

Fig. 3. Catalyst performance benchmarking and mechanistic insights from experiments and computations.

Fig. 3

a Catalytic performance and TOF of various catalysts. Reaction conditions: 0.5 mmol FF, 3 mL isopropanol solvent, 50 mg catalyst (molar ratio of Fe to FF is 0.13% for Fe-ZIF-8-800 catalyst), 120 °C, 6 h. The iron loading of Fe-ZIF-8-800 at 80 °C and 3 h is 0.3 wt% (0.54 mol%). The details for the calculation of TOFs are listed in Table S16. b Correlation of Fe loading with specific reaction rates. Reaction conditions: 0.5 mmol FF, 50 mg Fe-ZIF-8-800 catalyst, 3 mL isopropanol solvent, 80 °C, 5 min. c Isotopic labeling experiments. Reaction conditions: 0.5 mmol FF, 50 mg Fe-ZIF-8-800 catalyst, 10% 2-propanol-d0 or d8 in t-butanol solution, 120 °C, 3 h. d P1 and P2 pathways of CTH reaction on Fe(II)-plN4 and Zn(II)-plN4; e P3 pathway on Fe(II)-plN3; f–h Corresponding Gibbs free energy profiles of P1, P2, and P3 at 393 K.