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• W2783140387 endingPage "2814" @default.
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• W2783140387 abstract "To hunt the correlation between the surfaces of Fe5C2 and their corresponding activities, the CO adsorption and dissociation on a series of both low ((010), (001), (110), (111), (111̅)) and high Miller index surfaces of Fe5C2((221), (4̅11), and (510)) surfaces are systemically investigated. For the CO adsorption, configurations with bonding to surface Fe sites are much stronger than that on C sites. For the CO dissociation, direct C–O cleavage can take place on the (221), (510), (010), and (111̅) surfaces due to the low activation energy. More importantly, to correlate the surface character and the activity of CO dissociation we proposed a concept of sum bond valence. It is found that the adsorbed CO with more bond valence can dissociate easier, and a linear relationship between the activation energies and the CO bond valence can be established. It can be inferred that the activity of Fe5C2 surfaces for CO dissociation strongly relies on the binding characteristics. The relatively stable (100) and (111) surfaces are not active for direct CO dissociation. In this work, the CO bond valence is suggested to be an important descriptor to correlate complicated surfaces and their activities. Furthermore, such a finding can guide the rational design of catalysts with desired activities." @default.
• W2783140387 created "2018-01-26" @default.
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• W2783140387 date "2018-01-29" @default.
• W2783140387 modified "2023-10-14" @default.
• W2783140387 title "Hunting the Correlation between Fe₅C₂ Surfaces and Their Activities on CO: The Descriptor of Bond Valence" @default.
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• W2783140387 doi "https://doi.org/10.1021/acs.jpcc.7b11430" @default.
• W2783140387 hasPublicationYear "2018" @default.
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