Abstract
A combined theoretical and experimental approach is used to study water on the TiO2(0 1 1)-(2 × 1) surface. Based on simple proximity arguments dissociative adsorption is expected. Density functional theory and photoemission spectroscopy show that, at low temperatures, a mixed molecular/dissociated water monolayer is stabilized by a H-bonding network. Scanning tunneling microscopy and molecular dynamics simulations provide evidence of a dissociated layer with a preferential non-uniform arrangement of the adsorbates at room temperature.
Original language | English (US) |
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Pages (from-to) | L267-L272 |
Journal | Surface Science |
Volume | 591 |
Issue number | 1-3 |
DOIs | |
State | Published - Oct 20 2005 |
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry
Keywords
- Adsorption
- Density functional calculations
- Molecular dynamics
- Photoelectron spectroscopy
- Scanning tunneling microscopy
- Titanium dioxide
- Water