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Ab initio study on the adsorption of oxygen on Co(111) and its subsurface incorporation

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Abstract

The adsorption of oxygen on Co(111) and its subsurface incorporation is studied by density-functional theory calculations. Calculated adsorption energies, geometries and electronic structures are discussed in comparison with that of O/Co(0001). The results indicate that oxygen adsorption in hcp-hollow sites on Co(111) are the most preferred in a coverage range of 0.11–1.0 ML, and the surface electronic structure modifications for O/Co(111) points to a consistent picture of Hammer-Nørskov model. In addition, present calculations show that oxygen atoms incorporate into the first subsurface layer forming an O-Co-O trilayer on top Co(111), which possibly undergoes conversion to cobalt oxides. The behaviors of oxygen on Co(111) are similar to that of O/Co(0001).

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Authors and Affiliations

  1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

    S. H. Ma, Z. Y. Jiao, T. X. Wang & X. Q. Dai

Authors
  1. S. H. Ma
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  2. Z. Y. Jiao
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  3. T. X. Wang
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  4. X. Q. Dai
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Correspondence to Z. Y. Jiao.

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Ma, S.H., Jiao, Z.Y., Wang, T.X. et al. Ab initio study on the adsorption of oxygen on Co(111) and its subsurface incorporation. Eur. Phys. J. B 88, 4 (2015). https://doi.org/10.1140/epjb/e2014-50292-0

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  • DOI: https://doi.org/10.1140/epjb/e2014-50292-0

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