Reaction mechanism of CO activation and methane formation on Co Fischer–Tropsch catalyst: A combined DFT, transient, and steady-state kinetic modeling.

Highlights: [•] CO hydrogenation studied at methanation conditions, 483K, 1.85bar, H2/CO=3–10. [•] Integrated transient and steady-state modeling as a powerful tool for useful kinetic parameters. [•] Combining experiments and DFT investigations of kinetic isotopic effect. [•] Dominating CO activation pathway through hydrogen-assisted CO dissociation. [•] Two carbon pools and two corresponding reaction pathways for CH4 formation. [ABSTRACT FROM AUTHOR]