Polarization- and azimuth-resolved infrared spectroscopy of water on TiO 2(110): Anisotropy and the hydrogen-bonding network

Greg A. Kimmel, Marcel Baer, Nikolay G. Petrik, Joost Vandevondele, Roger Rousseau, Christopher J. Mundy

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77 Citations (Scopus)


We have investigated the structure and dynamics of thin water films adsorbed on TiO 2(110) using infrared reflection-absorption spectroscopy (IRAS) and ab initio molecular dynamics. Infrared spectra were obtained for s- and p-polarized light with the plane of incidence parallel to the [001] and [11̄0] azimuths for water coverages ≥ 4 monolayers. The spectra indicate strong anisotropy in the water films. The vibrational densities of states predicted by the ab initio simulations for 1 and 2 monolayer coverages agree well with the observations. The results provide new insight into the structure of water on TiO 2(110) and resolve a long-standing puzzle regarding the hydrogen bonding between molecules in the first and second monolayers on this surface. The results also demonstrate the capabilities of polarization- and azimuth-resolved IRAS for investigating the structure and dynamics of adsorbates on dielectric substrates.

Original languageEnglish
Pages (from-to)778-784
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number6
Publication statusPublished - Mar 15 2012


  • Catalysis
  • Interfaces
  • Surfaces

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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