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 journalArticlepeer-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 languageEnglish
Pages (from-to)272-274
Number of pages3
Journale-Journal of Surface Science and Nanotechnology
Volume8
DOIs
Publication statusPublished - 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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