A density functional theory study of oxygen adsorption at silver surfaces: Implications for nanotoxicity

Abstract

The formation of superoxide at Ag(100) and Ag(111) surfaces for cluster and periodic slab models is studied by applying first-principles density functional theory calculations, including ab-initio molecular dynamics. Adsorption energies and structural parameters are discussed in detail. Charge transfer analyses indicate that O2- preferentially forms on clusters, particularly at an Ag(100) surface. © 2008 Springer-Verlag Berlin Heidelberg.