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Quantitative Determination of C–C Coupling Mechanisms and Detailed Analyses on the Activity and Selectivity for Fischer–Tropsch Synthesis on Co(0001): Microkinetic Modeling with Coverage Effects

The Fischer–Tropsch synthesis plays a significant role in re-forming natural resources to meet global demand for commodities, while there is ongoing oil depletion and population growth. Mechanisms have long been investigated, but they are still a heavily debated issue. In this work, all of the possible elementary reaction steps on a flat cobalt surface were calculated using density functional theory (DFT) with van der Waals interactions. Kinetic simulations using standard DFT data (free energies and barriers at low coverages), the so-called non-coverage-dependent kinetic model commonly used in the literature, are compared to those from a coverage-dependent kinetic model for the system. We show that the coverage-dependent kinetic model gives rise to a TOF which is approximately 6 orders of magnitude larger than the TOF calculated using the non-coverage-dependent kinetic model. Furthermore, it is found that Co(0001) is highly selective to olefin production, and it is very likely to produce long-chain hydroc...