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Sulphur overlayers on Ir(100) and its effect on the adsorption of CO: a DFT study

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  • Solid State and Materials
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Abstract

Ordered sulphur overlayers adsorbed on Ir(100) surface are studied with different coverage ranging from 0.11 to 1.0 ML. Calculations indicate that atomic S adsorbs favourably in hollow sites, forming strong covalent bonds with the substrate surface and the adsorption energy is nearly unchanged at lower coverages (θ S ≤ 0.50 ML). In good agreement with experimental observations, the p(2 × 2)-S and c(2 × 2)-S are predicted to be the most stable overlayers. The obtained surface electronic structure modifications induced by sulphur adsorption are coverage-dependent and the results are in accordance with the rectangular band and the Hammer-Nørskov models. Moreover, the effect of sulphur on the adsorption of CO is discussed in the p(2 × 2)−(S + CO) overlayer on Ir(100).

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Authors and Affiliations

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

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

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

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Ma, S.H., Jiao, Z.Y., Dai, X.Q. et al. Sulphur overlayers on Ir(100) and its effect on the adsorption of CO: a DFT study. Eur. Phys. J. B 83, 437–443 (2011). https://doi.org/10.1140/epjb/e2011-20404-7

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  • DOI: https://doi.org/10.1140/epjb/e2011-20404-7

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