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- W2020234018 abstract "The adsorption and activation of CO over flat Co{0001}, corrugated Co{1120}, and stepped Co{1012} and Co{1124} surfaces have been analyzed using periodic density functional theory calculations. CO strongly chemisorbs on all these surfaces but does not show a strong dependence on the surface structure. The calculated structure of adsorbed CO on Co{0001} at 1/3 monolayer (ML) of coverage was found to be in good agreement with the experiment. The barrier for CO dissociation over Co{0001} was found to decrease with decreasing CO coverage, taking on a value of 232 kJ/mol at 1/4 ML and 218 kJ/mol at 1/9 ML. The presence of the zigzag channel on Co{1120} enhances the reactivity slightly by reducing the barrier for CO dissociation to 195 kJ/mol. In contrast, the stepped Co{1012} and Co{1124} surfaces are much more active than the flat and corrugated surfaces. Both stepped surfaces provide direct channels for CO dissociation that do not have barriers with respect to gas-phase CO. In general the activation barriers lower as the reaction energies become more exothermic. Reconstruction of the step edges that occur in the product state, however, prevents a linear correlation between the reaction energy and the activation energy." @default.
- W2020234018 created "2016-06-24" @default.
- W2020234018 creator A5010884148 @default.
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- W2020234018 date "2006-07-18" @default.
- W2020234018 modified "2023-10-14" @default.
- W2020234018 title "Adsorption and Activation of CO over Flat and Stepped Co Surfaces: A First Principles Analysis" @default.
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- W2020234018 doi "https://doi.org/10.1021/jp060477i" @default.
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