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

Conference -ACSIN-10-

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

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Keywords: CO oxidation, Precious Metal Surface, Large-scale Quantum Chemistry method, PtO₂ stripe

JOURNAL FREE ACCESS

2010 Volume 8 Pages 272-274

DOI https://doi.org/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. [DOI: 10.1380/ejssnt.2010.272]

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