Role of C-Defective Sites in CO Adsorption over ϵ-Fe2 C and η-Fe2 C Fischer-Tropsch Catalysts

Junbo Cao; Nan Song; Wenyao Chen; Yueqiang Cao; Gang Qian; Xuezhi Duan; Xinggui Zhou

doi:10.1002/asia.202000995

Role of C-Defective Sites in CO Adsorption over ϵ-Fe₂ C and η-Fe₂ C Fischer-Tropsch Catalysts

Chem Asian J. 2020 Dec 1;15(23):4014-4022. doi: 10.1002/asia.202000995. Epub 2020 Nov 4.

Authors

Junbo Cao¹, Nan Song¹, Wenyao Chen¹, Yueqiang Cao¹, Gang Qian¹, Xuezhi Duan¹, Xinggui Zhou¹

Affiliation

¹ State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, P. R. China.

PMID: 33094915
DOI: 10.1002/asia.202000995

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 $\overline{2}$ 1) with similar structure to that of η-Fe₂ C (011) which has been proved to be the active surface of CO activation.

Keywords: C-defective sites; CO adsorption; Fe-based catalysts; Fischer-Tropsch synthesis.

Abstract

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