2012 Fiscal Year Final Research Report
Meso-scale modeling of Solid Oxide Fuel Cells based on non-equilibrium first principles calculations
| Project/Area Number |
22760534
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Structural/Functional materials
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| Research Institution | The University of Tokyo |
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Principal Investigator |
TADA Tomofumi 東京大学, 大学院・工学系研究科, 准教授 (40376512)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 燃料電池 / 第一原理計算 / 局所反応場 / イオン輸送 |
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| 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.
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