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

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Catalyst supports
Hydroxyl Radical
Molecular dynamics
Atoms
Adsorption
Catalysts
Density functional theory
Catalyst activity

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

Cite this

Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO 2 (111)-supported Pt catalyst . / Jung, Changho; Koyama, Michihisa; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira.

In: Applied Surface Science, Vol. 244, No. 1-4, 15.05.2005, p. 644-647.

Research output: Contribution to journalConference article

Jung, Changho ; Koyama, Michihisa ; Kubo, Momoji ; Imamura, Akira ; Miyamoto, Akira. / Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO 2 (111)-supported Pt catalyst In: Applied Surface Science. 2005 ; Vol. 244, No. 1-4. pp. 644-647.
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AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Imamura, Akira

AU - Miyamoto, Akira

PY - 2005/5/15

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N2 - 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.

AB - 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.

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