Comment on "structure and dynamics of liquid water on rutile TiO 2(110)"

David J. Wesolowski, Jorge O. Sofo, Andrei V. Bandura, Zhan Zhang, Eugene Mamontov, Milan Předota, Nitin Kumar, James D. Kubicki, Paul R.C. Kent, Lukas Vlcek, Michael L. MacHesky, Paul A. Fenter, Peter T. Cummings, Lawrence M. Anovitz, Adam A. Skelton, Jörgen Rosenqvist

Research output: Contribution to journalReview articlepeer-review


Liu and co-workers discussed the long-standing debate regarding whether H 2O molecules on the defect-free (110) surface of rutile (α-TiO 2) sorb associatively, or there is dissociation of some or all first-layer water to produce hydroxyl surface sites. They conducted static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations using a range of cell configurations and functionals. We have reproduced their static DFT calculations of the influence of crystal slab thickness on water sorption energies. However, we disagree with several assertions made by these authors: (a) that second-layer water structuring and hydrogen bonding to surface oxygens and adsorbed water molecules are ''weak''; (b) that translational diffusion of water molecules in direct contact with the surface approaches that of bulk liquid water; and (c) that there is no dissociation of adsorbed water at this surface in contact with liquid water. These assertions directly contradict our published work, which compared synchrotron x-ray crystal truncation rod, second harmonic generation, quasielastic neutron scattering, surface charge titration, and classical MD simulations of rutile (110) single-crystal surfaces and (110)-dominated powders in contact with bulk water, and (110)-dominated rutile nanoparticles with several monolayers of adsorbed water.

Original languageEnglish (US)
Article number167401
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
StatePublished - Apr 5 2012
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'Comment on "structure and dynamics of liquid water on rutile TiO 2(110)"'. Together they form a unique fingerprint.

Cite this