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).
Roldán
Alberto
A
Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.
González
Silvia
S
Ricart
Josep Manel
JM
Illas
Francesc
F