Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Yuki Ito, Changho Jung, Yi Luo, Michihisa Koyama, Akira Endou, Momoji Kubo, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

9 Citations (Scopus)

Abstract

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program "Colors" for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support.

Original languageEnglish
Pages (from-to)2598-2602
Number of pages5
JournalApplied Surface Science
Volume252
Issue number7
DOIs
Publication statusPublished - 2006 Jan 21
EventProceedings of the Third Japan-US Workshop on Combinatorial Material Science and Technology CMST-e SI -
Duration: 2004 Dec 72004 Dec 10

Keywords

  • CeO
  • Combinatorial computational chemistry
  • Pt
  • Three-way catalyst
  • Tight-binding quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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