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

Title:
Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts
Authors:
ITO, Yuki, JUNG, Changho, YI LUO, KOYAMA, Michihisa, ENDOU, Akira, KUBO, Momoji, IMAMURA, Akira, MIYAMOTO, Akira
Source:
CMST-3: proceedings of the third Japan-US workshop on combinatorial material science and technology, Okinawa, Japan, 7-10 December, 2004Applied surface science. 252(7):2598-2602
Publisher Information:
Amsterdam: Elsevier Science, 2006.
Publication Year:
2006
Physical Description:
print, 15 ref
Original Material:
INIST-CNRS
Subject Terms:
General chemistry, physical chemistry, Chimie générale, chimie physique, Crystallography, Cristallographie cristallogenèse, Nanotechnologies, nanostructures, nanoobjects, Nanotechnologies, nanostructures, nanoobjets, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Chimie, Chemistry, Chimie generale et chimie physique, General and physical chemistry, Electrochimie, Electrochemistry, Electrodes: préparations et propriétés, Electrodes: preparations and properties, Approximation liaison forte, Tight binding approximation, Aproximación ligadura fuerte, Catalyseur trois voies, Three way catalyst, Catalizador tres vías, Cérium oxyde, Cerium oxide, Cerio óxido, Interaction forte, Strong interaction, Interacción fuerte, Méthode combinatoire, Combinatorial method, Método combinatorio, Méthode dynamique moléculaire, Molecular dynamics method, Método dinámico molecular, Particule ultrafine, Ultrafine particle, Partícula ultrafina, Simulation, Simulación, Transfert électron, Electron transfer, Transferencia electrón, CeO2, Pt, Combinatorial computational chemistry, Three-way catalyst: Tight-binding quantum chemical molecular dynamics
Document Type:
Konferenz Conference Paper
File Description:
text
Language:
English
Author Affiliations:
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan
Department of Bio-Recycling, Faculty of Engineering, Hiroshima Kokusai Gakuin University, 6-20-1 Nakano, Aki-ku, Hiroshima 739-0321, Japan
New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
ISSN:
0169-4332
Access URL:
http://pascal-francis.inist.fr/vibad/index.php?action=search&terms=17567818
Rights:
Copyright 2006 INIST-CNRS
CC BY 4.0
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
Notes:
General chemistry and physical chemistry
Accession Number:
edscal.17567818
Database:
PASCAL Archive

Weitere Informationen

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/CeO2(111) support. Significant electron transfer from the Pt particle to the CeO2(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 CeO2 surface is a main reason for the strong interaction of the Pt particle and CeO2(111) support.