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.
|ジャーナル||Applied Surface Science|
|出版物ステータス||出版済み - 1 21 2006|
|イベント||Proceedings of the Third Japan-US Workshop on Combinatorial Material Science and Technology CMST-e SI - |
継続期間: 12 7 2004 → 12 10 2004
All Science Journal Classification (ASJC) codes
- Surfaces, Coatings and Films