Development of Multi-scale Simulator for Investigation of Aging Process of Automobile Catalysts

2011 Fiscal Year Final Research Report

• Project/Area Number: 22760069
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Materials/Mechanics of materials
• Research Institution: Tohoku University
• Principal Investigator: SUZUKI Ai 東北大学, 未来科学技術共同研究センター, 助教 (40463781)
• Project Period (FY): 2010 – 2011
• Keywords: シンタリング / 粒成長 / 貴金属担持触媒 / 酸化物担体 / 経時劣化 / 自動車触媒 / 3次元キネティックモンテカルロ法

Research Abstract

Effects of interface between noble metal-support catalysts were investigated by quantum chemical simulation. Time course of aging phenomena of catalysts was estimated by particle-based simulation under the finite temperature. Additionally, tortuosity factor inside of the catalyst layer, which can not be experimentally obtained was successfully estimated. By this estimation method, diffusion coefficient was quantitatively evaluated, and its availability for for the different porous catalyst structure was demonstrated.

Research Products

• [Journal Article] Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and Performance (2010)
  • Author(s): A. Suzuki, U. Sen, T. Hattori, R. Miura, R. Nagumo, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. C. Williams, A. Miyamoto
  • Journal Title: Int. J. Hydrog. Energ Volume: 36 Pages: 2221-2229
  • Peer Reviewed
• [Journal Article] Porosity and Pt content in the catalyst layer of PEFC : effects on diffusion and polarizarion characteristics (2010)
  • Author(s): A. Suzuki, T. Hattori, R. Miura, H. Tsuboi, N. Hatakeyama, H. Takaba, M. C. Williams, A. Miyamoto
  • Journal Title: Int. J. Electrochem. Sci Volume: 5 Pages: 1948-61
  • Peer Reviewed
• [Journal Article] Multi-scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst (2010)
  • Author(s): A. Suzuki, K. Nakamura, Ryo Sato, Kotaro Okushi , H. Tsuboi , N. Hatakeyama, A. Endou, H. Takaba , M. Kubo, M. C. Williams, A. Miyamoto
  • Journal Title: SAE Int. J. Fuels. Lub Volume: 2-2 Pages: 337-345
  • Peer Reviewed
• [Presentation] 中温型PEMFCにおける白金触媒のシンタリングシミュレーション (2011)
  • Author(s): 鈴木愛、三浦隆治、坪井秀行、畠山望、高羽洋充、宮本明
  • Organizer: 燃料電池シンポジウム
  • Place of Presentation: タワーホール船堀
  • Year and Date: 2011-05-18
• [Presentation] Theoretically estimated power generation characteristics of PEFC through 3D-analysis of mass transportation in the catalyst layer (2010)
  • Author(s): Suzuki, R. Miura, N. Hatakeyama, H. Takaba, M. C. Williams, A. Miyamoto
  • Organizer: International Chemical Congress of Pacific Basin Societies
  • Place of Presentation: Honolulu, USA
  • Year and Date: 20101219-22
• [Presentation] Multi-scale modeling to predict durability of catalysts、International Chemical Congress of Pacific Basin Societies (2010)
  • Author(s): Ai Suzuki, R. Miura, H. Tsuboi , N. Hatakeyama, A. Endou, H. Takaba, M. C. Williams, A. Miyamoto
  • Organizer: PACIFICHEM2010
  • Place of Presentation: USA, Dec
  • Year and Date: 20101219-22
• [Presentation] Application of Ultra Accelerated Quantum Chemical Molecular Dynamics to the study of the sintering mechanism (2010)
  • Author(s): Ai Suzuki, R. Miura, N. Hatakeyama, H. Takaba, M. C. Williams, A. Miyamoto
  • Organizer: The 3^<rd> International Conference on Ceramics
  • Place of Presentation: Osaka
  • Year and Date: 20101114-18
• [Presentation] Three-Dimensional Quantification of Mesopore Networks in Ceramics (2010)
  • Author(s): Ai Suzuki, R. Miura, N. Hatakeyama, H. Takaba, M. C. Williams, A. Miyamoto
  • Organizer: The 3^<rd> International Conference on Ceramics
  • Place of Presentation: Osaka
  • Year and Date: 20101114-18
• [Presentation] マルチスケール貴金属担持触媒モデルを用いたシンタリング程度予測 (2010)
  • Author(s): 鈴木愛、三浦隆治、坪井秀行、畠山望、高羽洋充、宮本明
  • Organizer: 2010年度秋期粉体工学研究発表会
  • Place of Presentation: 東京都東京ビックサイト
  • Year and Date: 2010-11-30
• [Presentation] PEFC触媒層におけるプロトン移動性能を反映した過電圧特性 (2010)
  • Author(s): 鈴木愛、三浦隆治、坪井秀行、畠山望、高羽洋充、宮本明
  • Organizer: 第36回固体イオ二クス討論会
  • Place of Presentation: 宮城県仙台市AER
  • Year and Date: 2010-11-26
• [Presentation] 燃料電池触媒層のメソポア構造および過電圧特性への影響 (2010)
  • Author(s): 鈴木愛、三浦隆治、坪井秀行、畠山望、高羽洋充、宮本明
  • Organizer: 第51回電池討論会
  • Place of Presentation: 愛知県名古屋市愛知県産業労働センターウィンクあいち
  • Year and Date: 2010-11-10
• [Presentation] 多孔質メソ細孔の3次元屈曲度解析に基づく電流-電圧特性の導出 (2010)
  • Author(s): 鈴木愛、三浦隆治、坪井秀行、畠山望、高羽洋充、宮本明
  • Organizer: 第51回電池討論会
  • Place of Presentation: 愛知県名古屋市愛知県産業労働センターウィンクあいち
  • Year and Date: 2010-11-10
• [Presentation] Anchoring effect of support metal oxidesto Pt (2010)
  • Author(s): Ai Suzuki, R. Miura, H. Tsuboi , N. Hatakeyama, A. Endou, H. Takaba, M. C. Williams, A. Miyamoto
  • Organizer: The 6^<th> Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT6)
  • Place of Presentation: 北海道札幌市札幌 Convention Center
  • Year and Date: 2010-07-20
• [Presentation] Development and application of sintering dynamics simulation for automotive catalyst (2010)
  • Author(s): Ai Suzuki, R. Miura, H. Tsuboi , N. Hatakeyama, A. Endou, H. Takaba, M. C. Williams, A. Miyamoto
  • Organizer: The 13^<th> International Conference on Theoretical Aspects of Catalysis
  • Place of Presentation: 宮城県松島一の坊
  • Year and Date: 2010-06-23
• [Presentation] 電極内3次元物質移動解析に基づくPEFC発電特性の理論予測 (2010)
  • Author(s): 鈴木愛、三浦隆治、坪井秀行、畠山望、高羽洋充、宮本明
  • Organizer: 第17回燃料電池シンポジウム
  • Place of Presentation: 東京都タワーホール船堀
  • Year and Date: 2010-05-20
• [Book] 自動車触媒の最新技術および劣化対策と貴金属低減 (2010)
  • Author(s): 鈴木愛, 宮本明
  • Total Pages: 41-47
  • Publisher: 情報機構(株)