Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

Water does partially dissociate on the perfect TiO2(110) surface : a quantitative structure determination

Tools
- Tools
+ Tools

Duncan, David A., Allegretti, Francesco and Woodruff, D. P. (2012) Water does partially dissociate on the perfect TiO2(110) surface : a quantitative structure determination. Physical Review B (Condensed Matter and Materials Physics), Volume 86 (Number 4). Article no. 045411. doi:10.1103/PhysRevB.86.045411

[img]
Preview
Text
WRAP_Woodruff_preprint.pdf - Accepted Version

Download (539Kb) | Preview
Official URL: http://link.aps.org/doi/10.1103/PhysRevB.86.045411

Request Changes to record.

Abstract

There has been a long-standing controversy as to whether water can dissociate on perfect areas of a TiO2(110) surface; most early theoretical work indicated this dissociation was facile, while experiments indicated little or no dissociation. More recently the consensus of most theoretical calculations is that no dissociation occurs. New results presented here, based on analysis of scanned-energy mode photoelectron diffraction data from the OH component of O 1s photoemission, show the coexistence of molecular water and OH species in both atop (OHt) and bridging (OHbr) sites. OHbr can arise from reaction with oxygen vacancy defect sites (Ovac), but OHt have only been predicted to arise from dissociation on the perfect areas of the surface. The relative concentrations of OHt and OHbr sites arising from these two dissociation mechanisms are found to be fully consistent with the initial concentration Ovac sites, while the associated Ti-O bondlengths of the OHt and OHbr species are found to be 1.85±0.08Å and 1.94±0.07 Å, respectively.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Dissociation, Titanium dioxide -- Surfaces, Water -- Absorption and adsorption
Journal or Publication Title: Physical Review B (Condensed Matter and Materials Physics)
Publisher: American Physical Society
ISSN: 1098-0121
Official Date: 9 July 2012
Dates:
DateEvent
9 July 2012Published
Volume: Volume 86
Number: Number 4
Page Range: Article no. 045411
DOI: 10.1103/PhysRevB.86.045411
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Copyright Holders: APS
Funder: Engineering and Physical Sciences Research Council (EPSRC)

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item

Downloads

Downloads per month over past year

View more statistics

twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us