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          Institute: Fritz-Haber-Institut     Collection: Chemical Physics     Display Documents

ID: 288042.0, Fritz-Haber-Institut / Chemical Physics
Qantitative determination of the local structure of H2O on TiO2(110) using scanned-energy mode photoelectron diffraction
Authors:Allegretti, Francesco; O'Brien, S.; Polcik, Martin; Sayago, David Israel; Woodruff, David Phillip
Date of Publication (YYYY-MM-DD):2006-04-01
Title of Journal:Surface Science
Journal Abbrev.:Surf. Sci.
Issue / Number:7
Start Page:1487
End Page:1496
Copyright:© 2006 Elsevier B.V. All rights reserved.
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:O 1s scanned-energy mode photoelectron diffraction has been used to determine the local structure of molecular water on TiO2(1 1 0). The adsorption site is found to be atop five-fold coordinated surface Ti atoms, confirming the results of published total energy calculations and STM imaging. The Ti–Ow bondlength is found to be 2.21 ± 0.02 Å, much longer than Ti–O bondlengths in bulk TiO2 and for the formate (HCOO–) species adsorbed on this surface. This is consistent with relatively weak bonding, and in general agreement with total energy calculations, although all of the published calculations yield bondlengths somewhat longer than the experimental value. Structural optimisation based on the photoelectron diffraction data also provides some information on the associated substrate relaxation. In particular, the bondlength of the five-fold coordinated surface Ti atom to the O atom directly below shows the same contraction (relative to the bulk) as is found for the clean surface, reinforcing the picture of rather weak bonding of the water to this same Ti surface atom.
Free Keywords:Photoelectron diffraction; Chemisorption; Surface structure; Titanium dioxide; Water
External Publication Status:published
Document Type:Article
Communicated by:Hans-Joachim Freund
Affiliations:Fritz-Haber-Institut/Chemical Physics/Scanned-energy mode photoelectron diffraction
External Affiliations:Allegretti F, O'Brien S, Woodruff DP, Physics Dept., University of Warwick, Coventry, W Midlands CV4 7AL, UK
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