CO adsorption on Pd atoms deposited on MgO, CaO, SrO and BaO surfaces: density functional calculations

W. S. Abdel Halim, Safaa Abdelrazik, A. S. Shalabi

Research output: Contribution to journalJournal articlepeer-review

7 Scopus citations

Abstract

The adsorption properties of CO molecules adsorbed on Pd atoms supported on various sites of MgO, CaO, SrO and BaO surfaces have been studied by means of a density functional cluster model approach. Clusters were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surface, and ions that were the nearest neighbors to the adsorption site were allowed to relax to equilibrium. The metal Pd atoms are stabilized with different binding energies on the examined defect-free and defect-containing surfaces of the oxide supports. We considered oxide anions, neutral and charged anion vacancies located at the regular (001) surfaces. CO is used as a probe molecule to characterize where the Pd atoms are located. This is done by analyzing how the Pd-CO binding energy changes as a function of the substrate site, where the Pd atom is bound, and on the basicity of the oxide support.

Original languageEnglish
Pages (from-to)4360-4365
Number of pages6
JournalThin Solid Films
Volume516
Issue number12
DOIs
StatePublished - 30 Apr 2008
Externally publishedYes

Keywords

  • Barium oxide
  • Calcium oxide
  • CO adsorption
  • Density functional theory
  • Magnesium oxide
  • Palladium
  • Strontium oxide

Fingerprint

Dive into the research topics of 'CO adsorption on Pd atoms deposited on MgO, CaO, SrO and BaO surfaces: density functional calculations'. Together they form a unique fingerprint.

Cite this