Sulphur overlayers on lr and its effect on the adsorption of CO: a DFT study

Sulphur overlayers on lr and its effect on the adsorption of CO: a DFT study

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 lo...

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Veröffentlicht in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2011-10, Vol.83 (4), p.437
Hauptverfasser: Ma, S.H, Jiao, Z.Y, Dai, X.Q, Yang, Z.X
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Adsorption
Chemical properties
Sulfur
Sulfur compounds
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container_title The European physical journal. B, Condensed matter physics
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creator Ma, S.H
Jiao, Z.Y
Dai, X.Q
Yang, Z.X
description 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.sub.S] ≤ 0.50 ML). In good agreement with experimental observations, the p(2 x 2)-S and c(2 x 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-Norskov models. Moreover, the effect of sulphur on the adsorption of CO is discussed in the p(2 x 2)-(S+CO) overlayer on Ir(100).
doi_str_mv 10.1140/epjb/e2011-20404-7
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subjects Adsorption
Chemical properties
Sulfur
Sulfur compounds
title Sulphur overlayers on lr and its effect on the adsorption of CO: a DFT study
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