title: Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni.
abstract: Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.
authors.affiliation: Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Héroe de Nacozari 480, Campeche, Campeche 24029, Mexico.
authors.forename: S
authors.initials: S
authors.lastname: López-Moreno
authors.affiliation: Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315, USA.
authors.forename: A H
authors.initials: AH
authors.lastname: Romero