Critical Size for O2 Dissociation by Au Nanoparticles

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Abstract
Density functional theory calculations predict that the presence of low‐coordination Au atoms is not enough to dissociate O2, that there is a common pathway for O2 dissociation on Au nanoparticles and that there is critical size for Au nanoparticles to dissociate O2 (see figure). magnified image 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 O2. Strong adsorption of molecular oxygen on Au nanoparticles is a necessary but not sufficient condition for O2 dissociation, there is a common pathway for O2 dissociation on these nanoparticles and there is critical size for Au nanoparticles to dissociate O2.

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