Abstract
Herein, we report the crucial importance of C-defective sites on the CO adsorption over ϵ-Fe2 C and η-Fe2 C Fischer-Tropsch catalysts via systematic DFT calculations. The simulated XRD and Wulff construction show the significant differences in their equilibrium shapes and most exposed surfaces. It is observed that the ϵ-Fe2 C exposes a high proportion (89 %) of facets (1 1) with similar structure to that of η-Fe2 C (011) which has been proved to be the active surface of CO activation.
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