Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(111) surface

A Soon, T Sohnel, Hicham Idriss

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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 (111) 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 angstrom and that of C-O was 1.15 angstrom. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5 sigma is observed with predominant back-bonding to CO 2 pi* from Cu. A red shift of -26 cm(-1) in the C-O stretch was found in good agreement with experimental results. (c) 2005 Elsevier B.V. All rights reserved.

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

Keywords

  • CO adsorption on Cu2O(111)
  • density of state of Cu2O(111)
  • adsorption energy of CO on Cu2O(111)
  • infra-red band of CO on Cu2O(111)
  • surface energy of Cu2O(111)
  • temperature steam conversion
  • plasma-chemical preparation
  • carbon-monoxide adsorption
  • single-crystal surfaces
  • active sites
  • nanostructured catalysts
  • infrared-spectroscopy
  • electronic structure
  • oxide surfaces
  • 1st principles

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