dc.contributor.author |
Pacheco-Ortin, S |
|
dc.contributor.author |
Agacino-Valdes, E |
|
dc.contributor.author |
De La Mora, P |
|
dc.date.accessioned |
2011-01-22T10:26:01Z |
|
dc.date.available |
2011-01-22T10:26:01Z |
|
dc.date.issued |
2008 |
|
dc.identifier.issn |
0020-7608 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/2228 |
|
dc.description.abstract |
Cation, anion, and neutral states in Au-M dimer clusters have been calculated as a way to study in a small model, the Au-sites, and M-sites in a supported nanoparticle (NP). These charged states can be formed during a charge transfer process between certain atoms of the NP with the atoms of the support or simply with cationic or anionic defects. These results can be important to evaluate in a preliminary way, the relation between the activity of the Au-sites and M-sites because of its charge and the effectiveness of the adsorption of O-2, and the subsequent interaction between adsorbed O-2 and CO through a Langmuir-Rideal unimolecular mechanism. For the O-2 adsorption over Au active site, the Au-Ir, Au-Au, Au-Ag, Au-Pd, and Au-Cu dimers yielded negative binding energies in all the charge states considered (anion, cation, and neutral) |
en_US |
dc.description.abstract |
when M active site was considered, Au-Cu and Au-Ag dimers also gave negative values of binding energies in all the charged states. Furthermore, there was observed that electron rich Au-sites are essential in the O-2 adsorption. (c) 2008 Wiley Periodicals, Inc. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Theoretical study of O-2 adsorption and CO2 formation in bimetallic dimer clusters Au-M |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
857 |
|
dc.identifier.doi |
10.1002/qua.21678 |
|
dc.source.novolpages |
108(10):1796-1801 |
|
dc.subject.wos |
Chemistry, Physical |
|
dc.subject.wos |
Mathematics, Interdisciplinary Applications |
|
dc.subject.wos |
Physics, Atomic, Molecular & Chemical |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.subject.keywords |
O-2 adsorption |
|
dc.subject.keywords |
Au-M bimetallic dimers |
|
dc.subject.keywords |
Au-M catalyst |
|
dc.subject.keywords |
gold nanoparticles density functional calculations |
|
dc.relation.journal |
International Journal of Quantum Chemistry |
|