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

• 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
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2011: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2010: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
• 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 / 劣化 / シミュレーション / マルチスケール / 粒子成長 / 貴金属 / 担体 / シミュレータ

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 (2011)
  • Author(s): Ai Suzuki, Unal Sen, Tatsuya Hattori, Ryuji Miura, Ryo Nagumo, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Mark C.Williams, Akira Miyamoto
  • Journal Title: International Journal of Hydrogen Energy Volume: 36 Pages: 2221-2229
  • Peer Reviewed
• [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
• [Journal Article] Porosity and Pt content in the catalyst layer of PEMFC : effects on diffusion and polarization characteristics (2010)
  • Author(s): Ai Suzuki, Tatsuya Hattori, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Mark C.Williams, Akira Miyamoto
  • Journal Title: International Journal of Electrochemical Science Volume: 5 Pages: 1948-1961
  • Peer Reviewed
• [Journal Article] Multi-scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst (2010)
  • Author(s): Ai Suzuki, Ryo Sato, Katsuyoshi Nakamura, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C.Williams, Akira Miyamoto
  • Journal Title: SAE International Journal of Fuels and Lubricants 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): 鈴木愛
  • Organizer: The 2010 International Chemical Congress of Pacific Basin Societies (PACIFICHEM2010)
  • Place of Presentation: Honolulu,Hawaii,U.S.A.コンベンションセンター
  • Year and Date: 2010-12-19
• [Presentation] Multi-scale modeling to predict durability of catalysts (2010)
  • Author(s): 鈴木愛
  • Organizer: The 2010 International Chemical Congress of Pacific Basin Societies (PACIFICHEM2010)
  • Place of Presentation: Honolulu,Hawaii,U.S.A.コンベンションセンター
  • Year and Date: 2010-12-17
• [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] 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
  • 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] 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
  • 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] Application of Ultra Accelerated Quantum Chemical Molecular Dynamics to the Study of the Sintering Mechanism (2010)
  • Author(s): 鈴木愛
  • Organizer: 第3回 国際セラミクス会議3^<rd> International Conference on Ceramics
  • Place of Presentation: 大阪府 グランキューブ大阪
  • Year and Date: 2010-11-16
• [Presentation] Three-Dimensional Quantification of Mesopore Networks in Ceramics (2010)
  • Author(s): 鈴木愛
  • Organizer: 第3回 国際セラミクス会議3^<rd> International Conference on Ceramics
  • Place of Presentation: 大阪府 グランキューブ大阪
  • Year and Date: 2010-11-16
• [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] 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
  • 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
  • Organizer: 第106回 触媒討論会
  • Place of Presentation: 山梨県甲府市 山梨大学
  • Year and Date: 2010-09-18
• [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] Anchoring effect of support metal oxides to Pt (2010)
  • Author(s): 鈴木愛
  • 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] Development and application of sintering dynamics simulation for automotive catalyst (2010)
  • Author(s): 鈴木愛
  • Organizer: The 13^<th> International Conference on Theoretical Aspects of Catalysis
  • Place of Presentation: 宮城県宮城郡松島町 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
• [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
  • 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
• [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
• [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
• [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
• [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
• [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
  • Publisher: 情報機構(株)
• [Book] 自動車触媒の最新技術および劣化対策と貴金属低減 第2章第2節 触媒の劣化シミュレーション 第3節 自動車触媒における劣化対策指針としてのシミュレーション解析事例 第3章第2節第2項 自動車触媒のキャラクタリゼーション・評価事例 (2010)
  • Author(s): 鈴木愛, 宮本明
  • Publisher: (株)情報機構