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 - Jan 21 2006
    EventProceedings of the Third Japan-US Workshop on Combinatorial Material Science and Technology CMST-e SI -
    Duration: Dec 7 2004Dec 10 2004

    All Science Journal Classification (ASJC) codes

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

    Fingerprint Dive into the research topics of 'Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts'. Together they form a unique fingerprint.

    Cite this