Multi-scale theoretical study of support effect on sintering dynamics of Pt

Ai Suzuki; Katsuyoshi Nakamura; Ryo Sato; Kotaro Okushi; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Mark C. Williams; Akira Miyamoto

doi:10.1016/j.susc.2009.08.017

Multi-scale theoretical study of support effect on sintering dynamics of Pt

Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto

Tohoku University

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

The capability of theoretical durability studies to offer an efficient alternative methodology for predicting the potential performance of catalysts has improved in recent years. In this regard, multi-scale theoretical methods for predicting sintering behavior of Pt on various catalyst supports are being developed. Various types of Pt diffusions depending on support were confirmed by the micro-scale ultra accelerated quantum chemical molecular dynamics (UA-QCMD) method. Moreover, macro-scale sintering behavior of Pt/γ-Al₂O₃, Pt/ZrO₂ and Pt/CeO₂ catalysts were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on γ-Al₂O₃ sintered significantly, Pt on ZrO₂ sintered slightly and Pt on CeO₂ demonstrated the highest stability against sintering.

Original language	English
Pages (from-to)	3049-3056
Number of pages	8
Journal	Surface Science
Volume	603
Issue number	20
DOIs	https://doi.org/10.1016/j.susc.2009.08.017
Publication status	Published - 2009 Oct 15

Keywords

γ-AlO
CeO
Diffusion
Pt
Sintering
ZrO

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10.1016/j.susc.2009.08.017

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title = "Multi-scale theoretical study of support effect on sintering dynamics of Pt",

abstract = "The capability of theoretical durability studies to offer an efficient alternative methodology for predicting the potential performance of catalysts has improved in recent years. In this regard, multi-scale theoretical methods for predicting sintering behavior of Pt on various catalyst supports are being developed. Various types of Pt diffusions depending on support were confirmed by the micro-scale ultra accelerated quantum chemical molecular dynamics (UA-QCMD) method. Moreover, macro-scale sintering behavior of Pt/γ-Al2O3, Pt/ZrO2 and Pt/CeO2 catalysts were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on γ-Al2O3 sintered significantly, Pt on ZrO2 sintered slightly and Pt on CeO2 demonstrated the highest stability against sintering.",

keywords = "γ-AlO, CeO, Diffusion, Pt, Sintering, ZrO",

author = "Ai Suzuki and Katsuyoshi Nakamura and Ryo Sato and Kotaro Okushi and Hideyuki Tsuboi and Nozomu Hatakeyama and Akira Endou and Hiromitsu Takaba and Momoji Kubo and Williams, {Mark C.} and Akira Miyamoto",

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T1 - Multi-scale theoretical study of support effect on sintering dynamics of Pt

AU - Suzuki, Ai

AU - Nakamura, Katsuyoshi

AU - Sato, Ryo

AU - Okushi, Kotaro

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Williams, Mark C.

AU - Miyamoto, Akira

PY - 2009/10/15

Y1 - 2009/10/15

N2 - The capability of theoretical durability studies to offer an efficient alternative methodology for predicting the potential performance of catalysts has improved in recent years. In this regard, multi-scale theoretical methods for predicting sintering behavior of Pt on various catalyst supports are being developed. Various types of Pt diffusions depending on support were confirmed by the micro-scale ultra accelerated quantum chemical molecular dynamics (UA-QCMD) method. Moreover, macro-scale sintering behavior of Pt/γ-Al2O3, Pt/ZrO2 and Pt/CeO2 catalysts were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on γ-Al2O3 sintered significantly, Pt on ZrO2 sintered slightly and Pt on CeO2 demonstrated the highest stability against sintering.

AB - The capability of theoretical durability studies to offer an efficient alternative methodology for predicting the potential performance of catalysts has improved in recent years. In this regard, multi-scale theoretical methods for predicting sintering behavior of Pt on various catalyst supports are being developed. Various types of Pt diffusions depending on support were confirmed by the micro-scale ultra accelerated quantum chemical molecular dynamics (UA-QCMD) method. Moreover, macro-scale sintering behavior of Pt/γ-Al2O3, Pt/ZrO2 and Pt/CeO2 catalysts were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on γ-Al2O3 sintered significantly, Pt on ZrO2 sintered slightly and Pt on CeO2 demonstrated the highest stability against sintering.

KW - γ-AlO

KW - CeO

KW - Diffusion

KW - Pt

KW - Sintering

KW - ZrO

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DO - 10.1016/j.susc.2009.08.017

M3 - Article

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VL - 603

SP - 3049

EP - 3056

JO - Surface Science

JF - Surface Science

IS - 20

ER -

Multi-scale theoretical study of support effect on sintering dynamics of Pt

Abstract

Keywords

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