Critical Size for O2 Dissociation by Au Nanoparticles

ChemPhysChem - Tập 10 Số 2 - Trang 348-351 - 2009
Alberto Roldán1,2, Silvia González1, Josep M. Ricart2, Francesc Illas1
1Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona (Spain), Fax: (+34) 9340 21231
2Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C/Marcel.lí Domingo s/n, 43007, Tarragona, Spain

Tóm tắt

AbstractDensity 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 imageDensity 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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ChemPhysChem

Tập 10 Số 2

348-351

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