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

doi:10.1016/j.apsusc.2005.05.089

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

Materials Design Division

Research output: Contribution to journal › Conference article › peer-review

10 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 language	English
Pages (from-to)	2598-2602
Number of pages	5
Journal	Applied Surface Science
Volume	252
Issue number	7
DOIs	https://doi.org/10.1016/j.apsusc.2005.05.089
Publication status	Published - 2006 Jan 21
Event	Proceedings of the Third Japan-US Workshop on Combinatorial Material Science and Technology CMST-e SI - Duration: 2004 Dec 7 → 2004 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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10.1016/j.apsusc.2005.05.089

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

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.",

keywords = "CeO, Combinatorial computational chemistry, Pt, Three-way catalyst, Tight-binding quantum chemical molecular dynamics",

author = "Yuki Ito and Changho Jung and Yi Luo and Michihisa Koyama and Akira Endou and Momoji Kubo and Akira Imamura and Akira Miyamoto",

year = "2006",

month = jan,

day = "21",

doi = "10.1016/j.apsusc.2005.05.089",

language = "English",

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journal = "Applied Surface Science",

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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

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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

VL - 252

SP - 2598

EP - 2602

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

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 -

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

Abstract

Keywords

ASJC Scopus subject areas

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