Hydrogen bonds and vibrations of water on (110) rutile

Nitin Kumar, Sanghamitra Neogi, Paul R.C. Kent, Andrei V. Bandura, James D. Kubicki, David J. Wesolowski, David Cole, Jorge O. Sofo

Research output: Contribution to journalArticle

67 Scopus citations

Abstract

We study the relation between the hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO 2) with three structural layers of adsorbed water. Using ab initio molecular dynamics simulations at 280, 300, and 320 K, we find strong, crystallographically controlled adsorption sites, in general agreement with synchrotron X-ray and classical molecular dynamics simulations. We demonstrate that these sites are produced by strong hydrogen bonds formed between the surface oxygen atoms and the sorbed water molecules. The strength of these bonds is manifested by substantial broadening of the stretching mode vibrational band. The overall vibrational spectrum obtained from our simulations is in good agreement with inelastic neutron scattering experiments. We correlate the vibrational spectrum with different bonds at the surface to transform these vibrational measurements into a spectroscopy of surface interactions.

Original languageEnglish (US)
Pages (from-to)13732-13740
Number of pages9
JournalJournal of Physical Chemistry C
Volume113
Issue number31
DOIs
StatePublished - Aug 6 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'Hydrogen bonds and vibrations of water on (110) rutile'. Together they form a unique fingerprint.

  • Cite this

    Kumar, N., Neogi, S., Kent, P. R. C., Bandura, A. V., Kubicki, J. D., Wesolowski, D. J., Cole, D., & Sofo, J. O. (2009). Hydrogen bonds and vibrations of water on (110) rutile. Journal of Physical Chemistry C, 113(31), 13732-13740. https://doi.org/10.1021/jp901665e