Large-scale quantum chemical molecular dynamics study on CO oxidation reaction on precious metal surface

Sunho Jung; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto

doi:10.1380/ejssnt.2010.272

Large-scale quantum chemical molecular dynamics study on CO oxidation reaction on precious metal surface

Sunho Jung, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journal › Article › peer-review

Abstract

To study atomistic behavior of CO oxidation reaction on Pt(332) surface, we used ultra accelerated quantum chemical molecular dynamics method. First, we estimated the CO oxidation reactivity on step and terrace site of Pt(332) surface. Then, we confirmed that the effect of PtO₂ stripe on step site on reactivity of the CO oxidation. It is shown that ultra accelerated quantum chemical molecular dynamics method is available for the analysis of reaction dynamics on metal surface.

Original language	English
Pages (from-to)	272-274
Number of pages	3
Journal	e-Journal of Surface Science and Nanotechnology
Volume	8
DOIs	https://doi.org/10.1380/ejssnt.2010.272
Publication status	Published - 2010 May 29

Keywords

CO oxidation
Large-scale quantum chemistry method
Precious metal surface

ASJC Scopus subject areas

Biotechnology
Bioengineering
Condensed Matter Physics
Mechanics of Materials
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1380/ejssnt.2010.272

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abstract = "To study atomistic behavior of CO oxidation reaction on Pt(332) surface, we used ultra accelerated quantum chemical molecular dynamics method. First, we estimated the CO oxidation reactivity on step and terrace site of Pt(332) surface. Then, we confirmed that the effect of PtO2 stripe on step site on reactivity of the CO oxidation. It is shown that ultra accelerated quantum chemical molecular dynamics method is available for the analysis of reaction dynamics on metal surface.",

keywords = "CO oxidation, Large-scale quantum chemistry method, Precious metal surface",

author = "Sunho Jung and Ai Suzuki and Hideyuki Tsuboi and Nozomu Hatakeyama and Akira Endou and Hiromitsu Takaba and Momoji Kubo and Akira Miyamoto",

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language = "English",

volume = "8",

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T1 - Large-scale quantum chemical molecular dynamics study on CO oxidation reaction on precious metal surface

AU - Jung, Sunho

AU - Suzuki, Ai

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2010/5/29

Y1 - 2010/5/29

N2 - To study atomistic behavior of CO oxidation reaction on Pt(332) surface, we used ultra accelerated quantum chemical molecular dynamics method. First, we estimated the CO oxidation reactivity on step and terrace site of Pt(332) surface. Then, we confirmed that the effect of PtO2 stripe on step site on reactivity of the CO oxidation. It is shown that ultra accelerated quantum chemical molecular dynamics method is available for the analysis of reaction dynamics on metal surface.

AB - To study atomistic behavior of CO oxidation reaction on Pt(332) surface, we used ultra accelerated quantum chemical molecular dynamics method. First, we estimated the CO oxidation reactivity on step and terrace site of Pt(332) surface. Then, we confirmed that the effect of PtO2 stripe on step site on reactivity of the CO oxidation. It is shown that ultra accelerated quantum chemical molecular dynamics method is available for the analysis of reaction dynamics on metal surface.

KW - CO oxidation

KW - Large-scale quantum chemistry method

KW - Precious metal surface

UR - http://www.scopus.com/inward/record.url?scp=77957879651&partnerID=8YFLogxK

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EP - 274

JO - e-Journal of Surface Science and Nanotechnology

JF - e-Journal of Surface Science and Nanotechnology

ER -

Large-scale quantum chemical molecular dynamics study on CO oxidation reaction on precious metal surface

Abstract

Keywords

ASJC Scopus subject areas

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