Effect of the CO coverage on the Fischer-Tropsch synthesis mechanism on cobalt catalysts

► The CO stability diagram on Co(0 0 0 1) has two stable structures with coverages of 1/3 and 7/12 ML. ► Under FT conditions, 1/3 ML is stable and adsorption of additional CO is unfavorable. ► Adsorbed CO reduces H2 binding by 50 kJ/mol and the stability of reaction intermediates by 10-30 kJ/mol. ► Adsorbed CO reduces the surface activation barrier for the CO insertion mechanism by 60 kJ/mol and brings the rate close to experimental data.