A Density Functional Theory Study of OxygenAdsorption at Silver Surfaces: Implications for Nanotoxicity

摘要

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.