Abstract
The adsorption properties of gas molecules are studied on γ-Fe(1 1 1) surface with pre-adsorbed hydrogen, using density functional theory methods. Our results indicate that γ-Fe(1 1 1) is active for the adsorption of typical gas molecules, although it is the most stable facet of γ-Fe. The effect of hydrogen impurity on binding strength between gas molecules and γ-Fe(1 1 1) depends on the adsorption sites and the coverage of hydrogen. In general, when hydrogen atoms migrate from surface to inside of the iron, the effect of hydrogen on the adsorption of gas molecules on the iron surface becomes weaker. At the low hydrogen adsorption coverage of 1/16 ML, the main role of hydrogen atoms is to enhance the adsorption strength. As the adsorption coverage of hydrogen atoms increases to 1/4 ML, the binding energy of gas molecules will be weakened. These findings offer important clues for tuning the reactivity of γ-Fe(1 1 1) surface.
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