TY - JOUR
T1 - Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts
AU - Ito, Yuki
AU - Jung, Changho
AU - Luo, Yi
AU - Koyama, Michihisa
AU - Endou, Akira
AU - Kubo, Momoji
AU - Imamura, Akira
AU - Miyamoto, Akira
PY - 2006/1/21
Y1 - 2006/1/21
N2 - 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.
AB - 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.
KW - CeO
KW - Combinatorial computational chemistry
KW - Pt
KW - Three-way catalyst
KW - Tight-binding quantum chemical molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=31144464163&partnerID=8YFLogxK
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U2 - 10.1016/j.apsusc.2005.05.089
DO - 10.1016/j.apsusc.2005.05.089
M3 - Conference article
AN - SCOPUS:31144464163
SN - 0169-4332
VL - 252
SP - 2598
EP - 2602
JO - Applied Surface Science
JF - Applied Surface Science
IS - 7
T2 - Proceedings of the Third Japan-US Workshop on Combinatorial Material Science and Technology CMST-e SI
Y2 - 7 December 2004 through 10 December 2004
ER -