Prediction of a highly activated state of CO adsorbed on an Al/Fe(100) bimetallic surface

D. E. Jiang, Emily A. Carter

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14 Scopus citations


Using periodic slab density functional theory, we investigate CO adsorption, diffusion, and dissociation energetics on a monolayer of Al covering Fe(100) [Al/Fe(100)]. We predict a weakly chemisorbed state of CO to exist on Al/Fe(100), with CO adsorbing on the 4-fold hollow site in a very tilted fashion. This state is predicted to have an extremely low CO stretching frequency of only 883 cm-1, indicating a dramatically weakened CO bond relative to gaseous CO, even though the molecule is predicted to bind to Al/Fe(100) quite weakly. We predict that dissociation of CO starting from this weakly adsorbed state has a barrier of only ∼0.35 eV, which is ∼0.70 eV lower than that on Fe(100). To understand how the underlying substrate changes the electronic properties of the supported Al monolayer, we compare CO adsorption on Al/Fe(100) to its adsorption on analogous pure Al(100) surfaces. This highly activated yet weakly bound state of CO on Al/Fe(100) suggests that Al/Fe(100) could be an effective low-temperature bimetallic catalyst in reducing environments.

Original languageEnglish (US)
Pages (from-to)22213-22219
Number of pages7
JournalJournal of Physical Chemistry B
Issue number44
StatePublished - Nov 9 2006

All Science Journal Classification (ASJC) codes

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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