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Critical Size for O 2 Dissociation by Au Nanoparticles
Author(s) -
Roldán Alberto,
González Silvia,
Ricart Josep Manel,
Illas Francesc
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800702
Subject(s) - dissociation (chemistry) , nanoparticle , density functional theory , chemistry , adsorption , chemical physics , computational chemistry , nanotechnology , materials science
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 .