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

研究成果: ジャーナルへの寄稿Conference article

6 引用 (Scopus)

抜粋

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.

元の言語英語
ページ(範囲)644-647
ページ数4
ジャーナルApplied Surface Science
244
発行部数1-4
DOI
出版物ステータス出版済み - 5 15 2005
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, 日本
継続期間: 6 21 20046 25 2004

    フィンガープリント

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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