Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)
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Otros documentos de la autoría: Syzgantseva, Olga A.; González Navarrete, Patricio; Calatayud Antonino, Mónica; Bromley, Stefan; Minot, Christian
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http://dx.doi.org/10.1021/jp2050349 |
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Título
Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)Autoría
Fecha de publicación
2011-07Editor
ACSISSN
1932-7447Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/full/10.1021/jp2050349Versión
info:eu-repo/semantics/publishedVersionResumen
We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal ... [+]
We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal oxygen sites, resulting in a reduction of the titanium sites. The adsorption of a second hydrogen atom is poorly exothermic except on clusters of sizes N = 1, 4, and 8. The most stable hydrogenated cluster structures do not always correspond to those of the most stable naked clusters. The structures, energetics, and spin states of the most stable reduced clusters are explained as a balance of local geometry, orbital energy levels, and ionicity. On a single cluster, a step by step mechanism for H2 dissociation is investigated, proceeding through a hydride intermediate and consecutive migration. The barriers depend on the local environment of the adsorption site and are relatively high compared with the limit of atomic desorption, so other dissociation mechanisms cannot be ruled out. Contrary to rutile single crystals of titania, H migration to bulk positions is not found to be favorable for gas-phase clusters of size N = 8–10. [-]
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Journal of Physical Chemistry C, 2011, 115 (32)Derechos de acceso
Copyright © 2011 American Chemical Society
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