Dissociation pathways of oxygen on copper (110) surface: A first principles study

S. Y. Liem, J. H R Clarke, G. Kresse

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We have carried out first principles calculations to examine the adsorption and dissociation of oxygen on the Cu (110) surface. At low coverage, our results indicate two absorption species: a peroxo- and a superoxo-like species which have direct implications to the dissociation process. In agreement with experimental studies, the most favourable absorption site for O2 is found to be the 4-fold hollow site. The dissociation barrier at this site is only 150 meV, which is consistent with experimental findings. Static calculations also reveal other possible dissociation pathways with significantly different energy barriers. First principles MD simulations are used to probe the dynamics of the dissociation process. We find only selected pathways are likely to be utilised because of interaction with the surface. © 2000 Elsevier Science B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)133-140
    Number of pages7
    JournalComputational Materials Science
    Volume17
    Issue number2-4
    Publication statusPublished - Jun 2000

    Keywords

    • Adsorption
    • Cu (110)
    • Density functional theory
    • Dissociation
    • First principles
    • Oxygen

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