Critical Size for O 2 Dissociation by Au Nanoparticles

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 .