Abstract
Periodic density functional and tight-binding quantum chemical molecular dynamics calculations were employed to clarify the characteristics and dynamics of surface hydroxyl groups on Pt/ZrO 2 catalysts. We applied the periodic density functional theory calculations to the investigations on the effect of hydroxyl groups on the adsorption characteristics of Pt atom on ZrO 2 (111) support and hydroxyl groups were found to decrease the adsorption energy of Pt atom on the ZrO 2 (111) support. Furthermore, we applied our original tight-binding quantum chemical molecular dynamics method to the clarification of the dynamic behaviors of the hydroxyl group on the Pt/ZrO 2 (111) and ZrO 2 (111) surface. We found that the Pt atom triggers the migration and hopping of the H atom of the hydroxyl group. The migration of H atoms on the Pt/ZrO 2 catalyst was discussed in the sight of their catalytic activity.
Original language | English |
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Pages (from-to) | 644-647 |
Number of pages | 4 |
Journal | Applied Surface Science |
Volume | 244 |
Issue number | 1-4 |
DOIs | |
Publication status | Published - 2005 May 15 |
Event | 12th International Conference on Solid Films and Surfaces - Hammatsu, Japan Duration: 2004 Jun 21 → 2004 Jun 25 |
Keywords
- Hydroxyl group
- Periodic density functional theory
- Pt
- Tight-binding quantum chemical molecular dynamics
- ZrO
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films