Critical Size for O2 Dissociation by Au Nanoparticles

Density functional theory calculations carried out for a series of Au nonoparticles 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 nanoporticles is a necessary but not sufficient condition for O-2 dissociation, there is a common pathway for O-2 dissociation on these nonoparticles and there is critical size for Au nanoporticles to dissociate