Role of C-Defective Sites in CO Adsorption over ϵ-Fe 2 C and η-Fe 2 C Fischer-Tropsch Catalysts.

Authors :: Cao J
Song N
Chen W
Cao Y
Qian G
Duan X
Zhou X
Source :: Chemistry, an Asian journal [Chem Asian J] 2020 Dec 01; Vol. 15 (23), pp. 4014-4022. Date of Electronic Publication: 2020 Nov 04.
Publication Year :: 2020
Abstract: Herein, we report the crucial importance of C-defective sites on the CO adsorption over ϵ-Fe <subscript>2</subscript> C and η-Fe <subscript>2</subscript> 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-Fe <subscript>2</subscript> C exposes a high proportion (89 %) of facets (1 2 ‾ 1) with similar structure to that of η-Fe <subscript>2</subscript> C (011) which has been proved to be the active surface of CO activation.<br /> (© 2020 Wiley-VCH GmbH.)

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