title: Critical size for O(2) dissociation by au nanoparticles.
abstract: Density functional theory calculations predict that the presence of low-coordination Au atoms is not enough to dissociate O(2), that there is a common pathway for O(2) dissociation on Au nanoparticles and that there is critical size for Au nanoparticles to dissociate O(2) (see figure).Density functional theory calculations carried out for a series of Au nanoparticles as well as for extended systems containing low-coordinated sites show that the presence of low-coordinate Au atoms is not enough to dissociate O(2). Strong adsorption of molecular oxygen on Au nanoparticles is a necessary but not sufficient condition for O(2) dissociation, there is a common pathway for O(2) dissociation on these nanoparticles and there is critical size for Au nanoparticles to dissociate O(2).
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.
authors.forename: Alberto
authors.initials: A
authors.lastname: Roldán
authors.forename: Silvia
authors.initials: S
authors.lastname: González
authors.forename: Josep Manel
authors.initials: JM
authors.lastname: Ricart
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas