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Interactions between Oxygen Atoms on Pt(100): Implications for Ordering during Chemisorption and Catalysis

TitleInteractions between Oxygen Atoms on Pt(100): Implications for Ordering during Chemisorption and Catalysis
Publication TypeJournal Article
Year of Publication2010
AuthorsLiu DJ, Evans JW
Journal TitleChemPhysChem
Volume11
Pages2174-2181
Date Published07/12
ISBN Number1439-4235
Accession NumberISI:000280428400021
Keywordsadsorbate-adsorbate interactions, adsorption, carbon-monoxide, chemisorption, co oxidation, density functional calculations, oxygen, platinum, surfa, surface chemistry, THIN METAL-FILMS, total-energy calculations, transition, wave basis-set, work function
Abstract

We present a DFT analysis of the interactions between chemisorbed oxygen on the unreconstructed (1 x 1)-Pt(100) surface. These interactions control ordering of O not just for single-species adsorption, but also within O domains during coadsorption and reaction with other species such as CO. The calculations indicate that O prefers bridge sites, as deduced previously. In addition, we find a large difference in the interactions between O at different types of bridge site pairs separated by one lattice constant. There is strong repulsion for pairs separated by a Pt atom, but only a weak interaction for pairs separated by a fourfold hollow site. This finding elucidates the tendency for striped (n x 1)-O ordering often observed in chemisorption and reaction studies.
URL<Go to ISI>://000280428400021
DOIDoi 10.1002/Cphc.200900998