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 articlepeer-review

    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 - May 15 2005
    Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
    Duration: Jun 21 2004Jun 25 2004

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Condensed Matter Physics
    • Physics and Astronomy(all)
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films

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