Adsorption of small molecules on a (2 × 1) PdZn surface alloy on Pd(1 1 1)

H. P. Koch, I. Bako, R. Schennach

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The adsorption of methanol, formaldehyde, methoxy, carbon monoxide and water on a (2 × 1) PdZn surface alloy on Pd(1 1 1) has been studied using DFT calculations. The most stable adsorption structures of all species have been investigated with respect to the structure and the electronic properties. It was found that methanol is only weakly bound to the surface. The adsorption energy only increases with higher methanol coverage, where chain structures with hydrogen bonds between the methanol molecules are formed. The highest adsorption energy was found for the formate species followed by the methoxy species. The formaldehyde species shows quite some electronic interaction with the surface, however the stable η2 formaldehyde has only an adsorption energy of about 0.49 eV. The calculated IR spectra of the different species fit quite well to the experimental values available in the literature.

Original languageEnglish
Pages (from-to)596-608
Number of pages13
JournalSurface Science
Volume604
Issue number5-6
DOIs
Publication statusPublished - Mar 15 2010

Keywords

  • Adsorption
  • DFT
  • Formaldehyde
  • Formate
  • Methanol
  • Pd(1 1 1)
  • PdZn alloy

ASJC Scopus subject areas

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

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