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



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ID: 249466.0, Fritz-Haber-Institut / Chemical Physics
Adsorption bond length for H2O on TiO2(110): A key parameter for theoretical understanding
Authors:Allegretti, Francesco; O’Brien, S.; Polcik, Martin; Sayago, David I.; Woodruff, David Phillip
Language:English
Date of Publication (YYYY-MM-DD):2005-11-25
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:95
Issue / Number:22
Start Page:226104–1
End Page:226104–4
Copyright:© 2005 The American Physical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Scanned-energy mode photoelectron diffraction results show the adsorption site of molecular water on TiO2(110) to be atop under-coordinated surface Ti atoms, confirming the results of total energy calculations and STM imaging. However, the Ti-Owater bond length is 2.21±0.02 Å, much longer than Ti-O bond lengths in strongly chemisorbed species on this surface, but significantly shorter than found in most total energy calculations. The need for theory to describe this weak bond effectively may be a key factor in the controversial problem of understanding this important surface reaction system.
Free Keywords:bond lengths; adsorption; water; photoelectron spectra; titanium compounds; total energy; chemisorption; surface chemistry; scanning tunnelling microscopy; density-functional theory; photoelectron diffraction; molecular adsorption; water-adsorption; rutile TiO2(110); ab-initio; surface; 1st-principles; chemisorption; dissociation
External Publication Status:published
Document Type:Article
Communicated by:Hans-Joachim Freund
Affiliations:Fritz-Haber-Institut/Chemical Physics/Scanned-energy mode photoelectron diffraction
Fritz-Haber-Institut/Molecular Physics
External Affiliations:Allegretti F, O’Brien S, Sayago DI, Woodruff DP, Univ Warwick, Dept Phys, Coventry, W Midlands CV4 7AL, UK
Identifiers:URL:http://link.aps.org/abstract/PRL/v95/e226104
DOI:10.1103/PhysRevLett.95.226104
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