Physics – Condensed Matter – Materials Science
Scientific paper
2010-02-24
Physics
Condensed Matter
Materials Science
9 pages including 8 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
Scientific paper
We present a comprehensive density-functional theory study addressing the adsorption, dissociation and successive diffusion of water molecules on the two regular terminations of SrTiO3(001). Combining the obtained supercell-geometry converged energetics within a first-principles thermodynamics framework we are able to reproduce the experimentally observed hydroxilation of the SrO-termination already at lowest background humidity, whereas the TiO2-termination stays free of water molecules in the regime of low water partial pressures. This different behavior is traced back to the effortless formation of energetically very favorable hydroxyl-pairs on the prior termination. Contrary to the prevalent understanding our calculations indicate that at low coverages also the less water-affine TiO2-termination can readily decompose water, with the often described molecular state only stabilized towards higher coverages.
Guhl Hannes
Miller Wolfram
Reuter Karsten
No associations
LandOfFree
Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-260967