Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(1 1 1) surface

A. Soon, T. Söhnel, H. Idriss

Research output: Contribution to journalArticle

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Abstract

Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (1 1 1) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m-2), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, the Cu-C bond distance was found to be 1.82 Å and that of C-O was 1.15 Å. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5σ is observed with predominant back-bonding to CO 2π* from Cu. A red shift of -26 cm-1 in the C-O stretch was found in good agreement with experimental results.

Original languageEnglish
Pages (from-to)131-140
Number of pages10
JournalSurface Science
Volume579
Issue number2-3
DOIs
Publication statusPublished - 2005 Apr 1

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Carbon Monoxide
pseudopotentials
Density functional theory
slabs
plane waves
density functional theory
Adsorption
adsorption
Binding energy
Interfacial energy
Carbon monoxide
red shift
carbon monoxide
surface energy
Stabilization
stabilization
binding energy
plots

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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abstract = "Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (1 1 1) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m-2), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, the Cu-C bond distance was found to be 1.82 {\AA} and that of C-O was 1.15 {\AA}. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5σ is observed with predominant back-bonding to CO 2π* from Cu. A red shift of -26 cm-1 in the C-O stretch was found in good agreement with experimental results.",
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Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(1 1 1) surface. / Soon, A.; Söhnel, T.; Idriss, H.

In: Surface Science, Vol. 579, No. 2-3, 01.04.2005, p. 131-140.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(1 1 1) surface

AU - Soon, A.

AU - Söhnel, T.

AU - Idriss, H.

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AB - Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (1 1 1) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m-2), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, the Cu-C bond distance was found to be 1.82 Å and that of C-O was 1.15 Å. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5σ is observed with predominant back-bonding to CO 2π* from Cu. A red shift of -26 cm-1 in the C-O stretch was found in good agreement with experimental results.

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