Cited by 636Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceCO2 Reduction Techniques and Catalysts

Adsorption and Dissociation of O 2 on Pt−Co and Pt−Fe Alloys

Xu, Ye, Ruban, Andrei V., Mavrikakis, Manos·2004·Journal of the American Chemical Society

Abstract

Self-consistent periodic density functional theory calculations (GGA-PW91) have been performed to study the adsorption of O and O(2) and the dissociation of O(2) on the (111) facets of ordered Pt(3)Co and Pt(3)Fe alloys and on monolayer Pt skins covering these two alloys. Results are compared with those obtained on two Pt(111) surfaces, one at the equilibrium lattice constant and the other laterally compressed by 2% to match the strain in the Pt alloys. The absolute magnitudes of the binding energies of O and O(2) follow the same order in the two alloy systems: Pt skin < compressed Pt(111) < Pt(111) < Pt(3)Co(111) or Pt(3)Fe(111). The reduced activity of the compressed Pt(111) and Pt skins for oxygen can be rationalized as being due to the shifting of the d-band center increasingly away from the Fermi level. We propose that an alleviation of poisoning by O and enhanced rates for reactions involving O may be some of the reasons why Pt skins are more active for the oxygen reduction reaction in low-temperature fuel cells. Finally, a linear correlation between the transition-state and final-state energies of O(2) dissociation on monometallic and bimetallic surfaces is revealed, pointing to a simple way to screen for improved cathode catalysts.

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Crossref · 10.1021/ja031701+

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Authors
Xu, Y., Ruban, A. V., & Mavrikakis, M.
Affiliations
University of Wisconsin–Madison (US)
Venue
Journal of the American Chemical Society
Published
2004-03-20
Volume
126
Issue
14
Pages
4717-4725
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
OpenAlex
W1996207222
Cited by
636
References
61
Citations by year
2026: 7 · 2025: 16 · 2024: 12 · 2023: 21 · 2022: 20 · 2021: 17 · 2020: 23 · 2019: 24 · 2018: 29 · 2017: 30 · 2016: 29 · 2015: 32 · 2014: 45 · 2013: 46 · 2012: 53
FWCI
17.21
Type
journal article
Language
en
Open access
closed
Locations
  • Journal of the American Chemical Society (publishedVersion)
  • PubMed (publishedVersion)
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
Keywords
oxygen adsorption, oxygen dissociation, Pt-Co alloy, FePt alloys, Pt(111), d-band center, binding energy, surface compression, oxygen reduction reaction, low-temperature fuel cells, transition state energetics, bimetallic catalysts, electrocatalysis

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