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Publication Detail
Electron traps and their effect on the surface chemistry of TiO2 (110)
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Papageorgiou AC, Beglitis NS, Pang CL, Teobaldi G, Cabailh G, Chen Q, Fisher AJ, Hofer WA, Thornton G
  • Publisher:
    NATL ACAD SCIENCES
  • Publication date:
    09/02/2010
  • Pagination:
    2391, 2396
  • Journal:
    P NATL ACAD SCI USA
  • Volume:
    107
  • Issue:
    6
  • Print ISSN:
    0027-8424
  • Language:
    EN
  • Keywords:
    photocatalysis, STM/STS, titania, water, molecular oxygen, TIO2(110), O-2, DISSOCIATION, ADSORPTION, DEFECTS, OXYGEN, WATER, 1ST-PRINCIPLES, TRANSITION, DIFFUSION
  • Addresses:
    Hofer, WA
    Univ Liverpool
    Dept Chem
    Surface Sci Res Ctr
    Liverpool
    L69 3BX
    Merseyside
    England

    UCL
    Dept Chem
    London
    WC1H 0AH
    England

    UCL
    Dept Phys
    London
    WC1H 0AH
    England

    Univ Sussex
    Sch Life Sci
    Dept Chem
    Brighton
    BN1 9QJ
    E Sussex
    England
Abstract
Oxygen vacancies on metal oxide surfaces have long been thought to play a key role in the surface chemistry. Such processes have been directly visualized in the case of the model photocatalyst surface TiO2 (110) in reactions with water and molecular oxygen. These vacancies have been assumed to be neutral in calculations of the surface properties. However, by comparing experimental and simulated scanning tunneling microscopy images and spectra, we show that oxygen vacancies act as trapping centers and are negatively charged. We demonstrate that charging the defect significantly affects the reactivity by following the reaction of molecular oxygen with surface hydroxyl formed by water dissociation at the vacancies. Calculations with electronically charged hydroxyl favor a condensation reaction forming water and surface oxygen adatoms, in line with experimental observations. This contrasts with simulations using neutral hydroxyl where hydrogen peroxide is found to be the most stable product.
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