Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO 2 (111)-supported Pt catalyst

Changho Jung, Michihisa Koyama, Momoji Kubo, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalConference article

6 Citations (Scopus)

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 languageEnglish
Pages (from-to)644-647
Number of pages4
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - 2005 May 15
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: 2004 Jun 212004 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

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