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Reply to "comment on 'Structure and dynamics of liquid water on rutile TiO 2(110)'"

  • Li Min Liu*
  • , C. Zhang
  • , G. Thornton
  • , A. Michaelides
  • *Corresponding author for this work
  • University College London

Research output: Contribution to journal › Review article › peer-review

Abstract

The water-TiO 2(110) interface is as important as it is controversial. In our recent density functional theory (DFT) study, we showed (with several different exchange-correlation functionals) that water does not dissociate on the perfect TiO 2(110) surface when care is taken to avoid artifacts resulting from the simulation cell used. Here, we report additional DFT-based molecular dynamics results that further support this view. We also briefly discuss some of the challenges involved in obtaining molecular-level understanding of the water-TiO 2(110) interface. These are challenges that we, Wesolowski and co-workers, and many others have faced, challenges which have served to make this such an interesting and controversial system.

Original languageEnglish
Article number167402
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number16
DOIs
StatePublished - 5 Apr 2012
Externally publishedYes

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