Meso-scale modeling of Solid Oxide Fuel Cells based on non-equilibrium first principles calculations

• Project/Area Number: 22760534
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Structural/Functional materials
• Research Institution: The University of Tokyo
• Principal Investigator: TADA Tomofumi 東京大学, 大学院・工学系研究科, 准教授 (40376512)
• Project Period (FY): 2010 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000); Fiscal Year 2012: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2011: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2010: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
• Keywords: 燃料電池 / 第一原理計算 / 局所反応場 / イオン輸送 / 非平衡グリーン関数 / 燃料酸化反応 / 動的モンテカルロ / 反応経路解析 / イオン移動解析 / 三相界面 / 動的モンテカルロ計算

Research Abstract

To design efficient hetero interfaces for Solid Oxide Fuel Cells, I developed a meso-scale kinetic Monte Carlo program from scratch to investigate the relationship between the interface structure of Oxide/Fuel/Electrodes and output current density. This program will enable us to calculate current density depending on the 3D complex structures of Solid Oxide Fuel Cells anode. In addition, the kinetic data of each reaction required in the kinetic Monte Carlo were successfully obtained using first principles electronic structure calculations.

Research Products

• [Journal Article] (2012)
  • Author(s): S. Kasamatsu, T. Tada, and S. Watanabe
  • Journal Title: Solid State Ionics Volume: 226 Pages: 62-70
  • URL: http://dx.doi.org/10.1016/j.ssi.2012.08.009
  • Peer Reviewed
• [Journal Article] Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces (2011)
  • Author(s): Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe
  • Journal Title: Solid State Ionics Volume: 183巻 Pages: 20-25
  • Peer Reviewed
• [Journal Article] Electron Transport through Single Molecules Comprising Aromatic Stacks Enclosed in Self-Assembled Cages (2011)
  • Author(s): Manabu Kiguchi, Takuya Takahashi, Yuta Takahashi, Yoshihiro Yamauchi, Takashi Murase, Makoto Fujita, Tomofumi Tada, Satoshi Watanabe
  • Journal Title: Angew.Chem.Int.Ed. Volume: 50巻 Pages: 5708-5711
  • Peer Reviewed
• [Journal Article] (2010)
  • Author(s): S. Kasamatsu, T. T a da, and S. Watanabe
  • Journal Title: e-Jounral of Surface Science and Nanotechnology Volume: 8 Pages: 93-100
  • URL: http://dx.doi.org/10.1380/ejssnt.2010.93
  • Peer Reviewed
• [Journal Article] Effects of Molecular Dynamics on Electrical Conductance of Single Molecular Junction in Aqueous Solution : First Principles Calculations (2010)
  • Author(s): Arihiro Tawara, Tomofumi Tada, Satoshi Watanabe
  • Journal Title: e-Jounral of Surface Science and Nanotechnology Volume: 8巻 Pages: 38-43
  • NAID: 130004934093
  • Peer Reviewed
• [Journal Article] First Principles study of Oxygen Vacancies Near Nickel/Zirconia Interface (2010)
  • Author(s): Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe
  • Journal Title: e-Jounral of Surface Science and Nanotechnology Volume: 8巻 Pages: 93-100
  • NAID: 130004439214
  • Peer Reviewed
• [Journal Article] Effects of Resonant Scattering by Probe Contacts on Nanoscale Four-Probe Resistance Measurements (2010)
  • Author(s): Asako Terasawa, Keiji Tobimatsu, Tomofumi Tada, Takahiro Yamamoto, Satoshi Watanabe
  • Journal Title: New J.Phy Volume: 12巻
  • Peer Reviewed
• [Journal Article] Conductive Path Formation in the Ta_2O_5 Atomic Switch : First-Principles Analyses (2010)
  • Author(s): Tingkun Gu, Tomofumi Tada, Satoshi Watanabe
  • Journal Title: ACS Nano Volume: 4巻 Pages: 6477-6482
  • Peer Reviewed
• [Presentation] Kinetic Monte Carlo Study on oxygen migrations and chemical reactions in Ni/YSZ SOFC anode (2013)
  • Author(s): T. Tada and S. Watanabe
  • Organizer: JSPS Asian Core Program: SNU-UT Workshop on Oxide Systems for Energy & Electric Applications
  • Place of Presentation: Korea, Seoul
• [Presentation] First principles calculations and kinetic Monte Carlo simulations for chemical reaction analysis at the Ni/H2/YSZ triple phase boundary (2013)
  • Author(s): T. Tada, N. Watanabe, and S. Watanabe
  • Organizer: International symposium on Simulations and Measurements for Electrochemistry in Solid Oxide Fuel Cells 2013
  • Place of Presentation: Tokyo, Fukutake Hall
• [Presentation] First principles calculations of the chemical reactions at the triple phase boundary in Solid Oxide Fuel Cells (2012)
  • Author(s): T . T ad a and S. Watanabe
  • Organizer: BIT's 2nd Annual Congress of Nanoscience and Nanotechnology 2012
  • Place of Presentation: Quingdao, China
  • Year and Date: 2012-10-26
• [Presentation] Nanoscale and multiscale simulations on ion motion and chemical reactions in SOFC (2012)
  • Author(s): T . T a da and S. Watanabe
  • Organizer: SNU-UT Workshop on Defect Chemical Nature of244th American Chemical Society National Meeting
  • Place of Presentation: Philadelphia, U.S.A.
  • Year and Date: 2012-08-19
• [Presentation] First principles calculationsof fuel oxidation reactions at the triplephase boundary in Solid Oxide Fuel Cells, (2012)
  • Author(s): T. Tada
  • Organizer: SNU-UT Workshop on Defect Chemical Natureof Advanced Materials
  • Place of Presentation: University of Tokyo, Japan
  • Year and Date: 2012-03-29
• [Presentation] First principles calculations of fuel oxidation reactions at the triple phase boundary in Solid Oxide Fuel Cells (2012)
  • Author(s): T.Tada
  • Organizer: SNU-UT Workshop on Defect Chemical Nature of Advanced Materials
  • Place of Presentation: University of Tokyo(招待講演)
  • Year and Date: 2012-03-29
• [Presentation] Frontiers in electronic structure calculations for single molecular junctions (2012)
  • Author(s): T.Tada
  • Organizer: Asian International Symposium-Theoretical Chemistry, Chemoinformatics, Computational Chemistry
  • Place of Presentation: Keio University(招待講演)
  • Year and Date: 2012-03-26
• [Presentation] Nanoscale and multiscale simulations on ion motion and chemical reactions in SOFC (2012)
  • Author(s): T. Tada and S. Watanabe
  • Organizer: 244th American Chemical Society National Meeting
  • Place of Presentation: U.S.A., Philadelphia
  • Invited
• [Presentation] First principles calculations of the chemical reactions at the triple phase boundary in Solid Oxide Fuel Cells (2012)
  • Author(s): T. Tada and S. Watanabe
  • Organizer: BIT’s 2nd Annual Congress of Nanoscience and Nanotechnology 2012
  • Place of Presentation: China, Quingdao
  • Invited
• [Presentation] First-Principles Simulations on Electronic and Dielectric Properties of Metal-Oxide Heterostructures for Understanding Nanoscale Devices (2012)
  • Author(s): S. Watanabe, S. Kasamatsu, S. Han, X. Bo, T. Gu, and T. Tada
  • Organizer: ICEAN 2012: International Conference on Emerging Advanced Nanomaterials
  • Place of Presentation: Australia, Brisbane
  • Invited
• [Presentation] First Principles calculations of chemical reactions at the triple phase boundary in solid oxide fuel cells (2011)
  • Author(s): T.Tada
  • Organizer: The 6^<th> International Symposium on Surface Science-Towards, Nano-Bio-and Green Innovation
  • Place of Presentation: Tower Hall Funabori, Tokyo
  • Year and Date: 2011-12-11
• [Presentation] The Kinetic Monte Carlo study on the vortex motion of oxygen vacancies at the Metal/vacuum/YSZ three phase boundary (2011)
  • Author(s): S.Suzuki
  • Organizer: The 6^<th> International Symposium on Surface Science-Towards, Nano-Bio- and Green Innovation
  • Place of Presentation: Tower Hall Funabori, Tokyo
  • Year and Date: 2011-12-11
• [Presentation] Tight-binding study of transient electron transport under electron-phon on interaction (2011)
  • Author(s): W.Liu
  • Organizer: The 6^<th> International Symposium on Surface Science-Towards, Nano-Bio-and Green Innovation
  • Place of Presentation: Tower Hall Funabori, Tokyo
  • Year and Date: 2011-12-11
• [Presentation] Computational fluid dynamics simulation of a microchannel with selfoscillating gel toward design of a novel micro-objects transport system (2011)
  • Author(s): K.Kiyono
  • Organizer: The 6^<th> International Symposium on Surface Science-Towards, Nano-Bio-and Green Innovation
  • Place of Presentation: Tower Hall Funabori, Tokyo
  • Year and Date: 2011-12-11
• [Presentation] Electron Transport in π-stacked Molecules aligned in Nano Space (2011)
  • Author(s): T.Tada
  • Organizer: International conference of New science created by Materials with Nano Spaces
  • Place of Presentation: Sakura Hall, Tohoku University
  • Year and Date: 2011-11-23
• [Presentation] Quantum transport and quantum information processing on single molecular junctions from first principles (2011)
  • Author(s): T.Tada
  • Organizer: The 14^<th> Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Takeda Building, University of Tokyo(招待講演)
  • Year and Date: 2011-10-30
• [Presentation] Molecular orbital concept on spin flip transport in a single molecular junction (2011)
  • Author(s): T.Tada
  • Organizer: China-Japan Joint Symposium on Current and Future Molecular Electronics
  • Place of Presentation: Nanjing University, Nanjing, China(招待講演)
  • Year and Date: 2011-10-24
• [Presentation] Spin-flip transport in a single molecular junction from Green's function and wave-packet approaches (2011)
  • Author(s): T.Tada
  • Organizer: Tsinghua-SNU-UT-2011 Workshop
  • Place of Presentation: University of Tokyo
  • Year and Date: 2011-10-19
• [Presentation] Theoretical Analysis of the Space Charge Effect at the Metal/Oxide Interface-Fermi Level Alignment Model (2011)
  • Author(s): Shusuke Kasamatsu
  • Organizer: 2011MRS Srping Meeting
  • Place of Presentation: Moscone West Convention Center, San Francisco, USA
  • Year and Date: 2011-04-26
• [Presentation] Ab Initio Based Simulations on Electronic and Atomic Transport in Solid Electrolyte/Metal Junction Systems (2011)
  • Author(s): Satoshi Watanabe
  • Organizer: 2011MRS Srping Meeting
  • Place of Presentation: Moscone West Convention Center, San Francisco, USA
  • Year and Date: 2011-04-26
• [Presentation] Chemically softened boundary of metal/fuel/oxide triple phase boundary from first principles (2010)
  • Author(s): Tomofumi Tada
  • Organizer: Psi K conference 2010
  • Place of Presentation: Henry Ford Building, Berlin, Germany
  • Year and Date: 2010-09-12
• [Presentation] First principles analysis of space charge layer formation at metal/zirconia interface (2010)
  • Author(s): Shusuke Kasamatsu
  • Organizer: The Ψk-2010 conference
  • Place of Presentation: Henry Ford Building, Berlin, Germany
  • Year and Date: 2010-09-12
• [Presentation] Wave Packet dynamics on Spin-Flip Transport through Nanocontact (2010)
  • Author(s): Tomofumi Tada
  • Organizer: SSSJ-A3 Foresight Joint Symposium on Nanomaterials and Nanostructures
  • Place of Presentation: Koshiba Hall, Univ.of Tokyo
  • Year and Date: 2010-07-05
• [Presentation] Theoretical analysis of space-charge-layer formation at metal/solid electrolyte interface (2010)
  • Author(s): Shusuke Kasamatsu
  • Organizer: 6th KIAS Electronic Structure Calculations Work shop
  • Place of Presentation: KIAS, Seoul, Korea
  • Year and Date: 2010-06-21
• [Presentation] First principles investigation of ionic conductivity modulation at zirconia/heterophase interfaces (2010)
  • Author(s): Shusuke Kasamatsu
  • Organizer: Tsinghua Week at Todai-JSPS Asian CORE Program Workshop on Materials Science and Engineering
  • Place of Presentation: The Univ.of Tokyo
  • Year and Date: 2010-05-14
• [Presentation] Hyperfine Switching triggered by resonant tunneling for the detection and operation of a single nuclear spin qubit (2010)
  • Author(s): Tomofumi Tada
  • Organizer: 2010 International Symposium on Physics of Quantum Technology
  • Place of Presentation: Hitotsubashi Memorial Hall
  • Year and Date: 2010-04-06
• [Book] Quantum Chemistry-Molecules for Innovations (2011)
  • Author(s): Tomofumi Tada
  • Total Pages: 200
  • Publisher: InTech