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

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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.