Hydrogen Bonds and Vibrations of Water on (110) Rutile
- ORNL
- Pennsylvania State University
- St. Petersburg State University, St. Petersburg, Russia
We study the relation between hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO2) with three structural layers of adsorbed water. Using ab-initio molecular dynamics simulations at 280, 300 and 320K, we find strong, crystallographically-controlled adsorption sites, in general agreement with synchrotron X-ray and classical MD simulations. We demonstrate that these sites are produced by strong hydrogen bonds formed between the surface oxygen atoms and 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 in order to transform these vibrational measurements into a spectroscopy of surface interactions.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 979164
- Journal Information:
- Journal of Physical Chemistry. C, Vol. 113, Issue 31; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- English
Similar Records
Comment on "Structure and dynamics of liquid water on rutile TiO2(110)
Dynamics and structure of hydration water on rutile and cassiterite nano-powders studied by quasielastic neutron scattering and molecular dynamics simulations