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

Junbo CaoNan SongWenyao ChenYueqiang CaoGang QianXuezhi DuanXinggui Zhou

Published in: Chemistry, an Asian journal (2020)

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

Keyphrases

aqueous solution
metal organic framework
molecular dynamics
density functional theory
molecular dynamics simulations
highly efficient
visible light
staphylococcus aureus
biofilm formation