The dissociation pathway of a water molecule adsorbed close to a low-coordinated defect site on the TiO2 anatase (101) surface was elucidated via first principles molecular-dymamics simulations. It was found that the dissociation does not follow a direct pathway.
|Original language||English (US)|
|Number of pages||6|
|Journal||Journal of Chemical Physics|
|State||Published - Oct 8 2003|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry