Adsorption of Water on Reconstructed Rutile TiO(011 )-(2 X 1): Ti=O Double Bonds and Surface Reactivity.
Recent combined experimental and theoretical studies (Beck et al., Phys. Rev. Left. 2004, 93, 036104) have provided evidence for Ti=O double-bonded titanyl groups on the reconstructed rutile TiO- (011)-(2× 1) surface. The adsorption of water on the same surface is now investigated to further probe t...
| Publicado en: | Journal of the American Chemical Society Vol. 127; no. 27; pp. 9895 - 9904 |
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| Autores principales: | , , , , , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
7/13/2005
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=17658316&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 17658316 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 7/13/2005 vid: 127 iid: 27 pid: 997 pub: American Chemical Society artinfo: ui: 17658316 10.1021/ja0511624 ppf: 9895 ppct: 9 formats: tig: atl: Adsorption of Water on Reconstructed Rutile TiO(011 )-(2 X 1): Ti=O Double Bonds and Surface Reactivity. aug: au: Di Valentin, Cristiana Tilocca, Antonio Selloni, Annabella T. J. Beck Andreas Klust Matthias Batzill Losovyj, Yaroslav Diebold, Ulrike affil: Dipartimento di Scienza dei Materiali, Universitè degli Studi di Milano-Bicocca, 20125 Milano, Italy. Department of Chemistry, Princeton University, Princeton, New Jersey 08540. Department of Physics, Tulane University, New Orleans, Louisiana 70118. Center for Advanced Microstructures and Devices, Louisiana State University, Baton Rouge, Louisiana 70806. Department of Physics and Astronomy and the Center for Material Research and Analysis, University of Nebraska, Lincoln, Nebraska 68588. su: Titanium compounds Adsorption (Chemistry) Surface chemistry Photoemission Ultraviolet radiation Hydroxyl group sug: subj: Titanium compounds Adsorption (Chemistry) Surface chemistry Photoemission Ultraviolet radiation Hydroxyl group ab: Recent combined experimental and theoretical studies (Beck et al., Phys. Rev. Left. 2004, 93, 036104) have provided evidence for Ti=O double-bonded titanyl groups on the reconstructed rutile TiO- (011)-(2× 1) surface. The adsorption of water on the same surface is now investigated to further probe the properties of these groups, as well as to confirm their existence. Ultraviolet photoemission experiments show that water is adsorbed in molecular form at a sample temperature of 110 K. At the same time, the presence of a 3σ state in the photoemission spectra and work function measurements indicate a significant amount of hydroxyls within the first monolayer of water. At room temperature, scanning tunneling microscopy (STM) suggests that dissociated water is present, and about 30% of the surface active sites are hydroxylated. These findings are well explained by total energy density functional theory calculations and Car—Parrinello molecular dynamics simulations for water adsorption on the titanyl model of TiO(011)-(2×1). The theoretical results show that a mixed molecular/dissociative layer is the most stable configuration in the monolayer regime at low temperatures, while complete dissociation takes place at 250 K. The arrangement of the protonated mono-coordinated oxygens in the mixed molecular/dissociated layer is consistent with the observed short-range order of the hydroxyls in the STM images. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2005 holdings: @attributes: islocal: N |
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