Finite-size effects in O and CO adsorption for the late transition metals

Andrew A. Peterson, Lars C. Grabow, Thomas P. Brennan, Bonggeun Shong, Chinchun Ooi, Di M. Wu, Christina W. Li, Amit Kushwaha, Andrew J. Medford, Felix Mbuga, Lin Li, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalConference articleResearchpeer-review


Gold is known to become significantly more catalytically active as its particle size is reduced, and other catalysts are also known to exhibit finite-size effects. To understand the trends related to finite-size effects, we have used density functional theory to study adsorption of representative adsorbates, CO and O, on the late transition metals Co, Ni, Cu, Ir, Pd, Ag, Rh, Pt and Au. We studied adsorption energies and geometries on 13-atom clusters and compared them to the fcc(111) and fcc(211) crystal facets. In all cases, adsorbates were found to bind significantly more strongly to the 13-atom clusters than to the extended surfaces. The binding strength of both adsorbates were found to correlate very strongly with the average coordination number of the metal atoms to which the adsorbate binds, indicating that the finite-size effects in bonding are not specific to gold.

Original languageEnglish
JournalTopics in Catalysis
Issue number19-20
Pages (from-to)1276-1282
Number of pages7
Publication statusPublished - 2012
Externally publishedYes
EventJeffery Bricker 2011 ACS Creative Invention Award Symposium - Anaheim, United States
Duration: 27 Mar 201128 Mar 2011


ConferenceJeffery Bricker 2011 ACS Creative Invention Award Symposium
Country/TerritoryUnited States


  • Adsorption
  • Cluster
  • Finite size
  • Periodic


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