Roldán, A; González, S; Ricart, JM; Illas, F; (2009) Critical size for O(2) dissociation by au nanoparticles. Chemphyschem , 10 (2) 348 - 351. 10.1002/cphc.200800702.
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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).
|Title:||Critical size for O(2) dissociation by au nanoparticles.|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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