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 language | English |
|---|---|
| Article number | 167402 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 85 |
| Issue number | 16 |
| DOIs | |
| State | Published - 5 Apr 2012 |
| Externally published | Yes |
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