Abstract
In the Fischer–Tropsch synthesis (FT) process the mechanism of CO dissociation is of fundamental importance. In this study we compare hydrogen-assisted CO dissociation mechanisms to direct CO dissociation on the B5 site as exposed on the fcc-Co(211) surface. Whereas direct CO dissociation is calculated to have an overall barrier of 142 kJ mol−1, the alternative mechanism involving a HCO intermediate proceeds with a lower overall barrier of 123 kJ mol−1. Using these calculated values we show that hydrogen-assisted CO dissociation will result in an overall rate corresponding to the same order as the considered FT experiments.
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