Interactions between Oxygen Atoms on Pt(100): Implications for Ordering during Chemisorption and Catalysis
|Title||Interactions between Oxygen Atoms on Pt(100): Implications for Ordering during Chemisorption and Catalysis|
|Publication Type||Journal Article|
|Year of Publication||2010|
|Authors||Liu DJ, Evans JW|
|Keywords||adsorbate-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|
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|