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

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

Herein, we report the crucial importance of C‐defective sites on the CO adsorption over ϵ‐Fe 2 C and η‐Fe 2 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...

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Veröffentlicht in:Chemistry, an Asian journal an Asian journal, 2020-12, Vol.15 (23), p.4014-4022
Hauptverfasser: Cao, Junbo, Song, Nan, Chen, Wenyao, Cao, Yueqiang, Qian, Gang, Duan, Xuezhi, Zhou, Xinggui
Format: Artikel
Sprache:eng
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Zusammenfassung:Herein, we report the crucial importance of C‐defective sites on the CO adsorption over ϵ‐Fe 2 C and η‐Fe 2 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 2 C exposes a high proportion (89 %) of facets (1 1) with similar structure to that of η‐Fe 2 C (011) which has been proved to be the active surface of CO activation.
ISSN:1861-4728
1861-471X
DOI:10.1002/asia.202000995