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

doi:10.1016/j.apsusc.2004.10.141

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 journal › Conference 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 language	English
Pages (from-to)	644-647
Number of pages	4
Journal	Applied Surface Science
Volume	244
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.10.141
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

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Jung, C., Koyama, M., Kubo, M., Imamura, A., & Miyamoto, A. (2005). Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO ₂ (111)-supported Pt catalyst Applied Surface Science, 244(1-4), 644-647. https://doi.org/10.1016/j.apsusc.2004.10.141

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 journal › Conference article

Jung, C, Koyama, M, Kubo, M, Imamura, A & Miyamoto, A 2005, ' Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO ₂ (111)-supported Pt catalyst ', Applied Surface Science, vol. 244, no. 1-4, pp. 644-647. https://doi.org/10.1016/j.apsusc.2004.10.141

Jung C, Koyama M, Kubo M, Imamura A, Miyamoto A. Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO ₂ (111)-supported Pt catalyst Applied Surface Science. 2005 May 15;244(1-4):644-647. https://doi.org/10.1016/j.apsusc.2004.10.141

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

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.",

keywords = "Hydroxyl group, Periodic density functional theory, Pt, Tight-binding quantum chemical molecular dynamics, ZrO",

author = "Changho Jung and Michihisa Koyama and Momoji Kubo and Akira Imamura and Akira Miyamoto",

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AU - Jung, Changho

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Imamura, Akira

AU - Miyamoto, Akira

PY - 2005/5/15

Y1 - 2005/5/15

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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KW - Periodic density functional theory

KW - Pt

KW - Tight-binding quantum chemical molecular dynamics

KW - ZrO

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JF - Applied Surface Science

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