A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2

Research output: Contribution to journalArticle


We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance toward molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The mechanism is based on the initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs, and an attractive interaction with respect to water molecules. The experimental data are obtained by synchrotron radiation photoelectron spectroscopy and interpreted with the aid of density functional theory calculations and Monte Carlo simulations.


  • M. Amft
  • L. E. Walle
  • D. Ragazzon
  • A. Borg
  • Per Uvdal
  • N. V. Skorodumova
  • A. Sandell
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Atom and Molecular Physics and Optics
Original languageEnglish
Pages (from-to)17078-17083
JournalJournal of Physical Chemistry C
Issue number33
StatePublished - 2013
Publication categoryResearch

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)