Journal
CHEMPHYSCHEM
Volume 10, Issue 2, Pages 348-351Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200800702
Keywords
catalysis; density functional calculations; gold nanoparticles; selective oxidation
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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
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