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 article

9 Citations (Scopus)


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
Issue number7
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

  • Surfaces, Coatings and Films

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