Structure and reactivity of Pd doped Ag surfaces

Surface phenonmena such as catalysis and corrosion play an important role in many applications of surface technology. We have performed first principles calculations for clean and Pd doped Ag(111) and Ag(100) surfaces, with and without adsorbed O and CO. Our results for the structure of the Pd doped Ag surfaces indicate that Pd atoms are located lower than the surrounding Ag surface atoms. We find that O atoms adsorbed on Pd doped Ag(111) reside at the fee hollow sites, the site next to Pd being slightly favored. Moreover, we provide results for O and CO co-adsorption on the clean and Pd doped Ag(111) surfaces, indicating that Pd can act as an electronic promoter for the CO oxidation reaction.