Major research fields
Chemical Engineering, Computational Chemistry, Physical Chemistry, Catalysis
We are challenging to “ab initiosimulations” for catalytic processes. “Ab initio” is a Latin term meaning that it relies on basic and established laws of nature without additional assumptions or special models. For the purpose, we are trying to 1) develop a new modeling scheme for practical complex surface, and 2) make a large-scale surface reaction model using quantum chemical calculations. We also aim to solve industrial roadblocks using our computational methods; 1) hydrogen production process from various kinds of fuels such as biomass, 2) poisoning and degradation in hydrogen production catalysis or solid oxide fuel cells (SOFC), and 3) theoretical designing a new catalyst to improve the durability and performance.
Our technical approaches are computational calculations, including density functional theory (DFT), molecular dynamics (MD) calculations, detailed reaction kinetic modeling, and so on. Recent dramatic developments both of DFT and computer performance allow us to perform computational experiments within enough accuracy. DFT is one of the best tools to understand the fundamental issues in surface chemistry. MD calculations are very useful for more dynamical investigation such as long-term catalyst degradation. These calculations are limited to the size for investigation, so detailed reaction kinetic modeling on surface is suitable to compare the experimental results and predict the performance in practical systems.
Major relevant publications
- Teppei Ogura, Katsuhiro Wakamatsu, “Three Dimensional Temperature Distribution Analysis in Directly Internal Reforming SOFC Fuelled by Methane” ECS Transactions, 68(1), 3075-3081 (2015).
- Teppei Ogura, Takayoshi Ishimoto, Michihisa Koyama, “Density Functional Theory Study of Sulfur Poisoning on Nickel Anode in Solid Oxide Fuel Cells: Effects of Surface and Subsurface Sulfur Atoms” J. Chem. Eng. Jap., 47(11), 793-800, (2014).
- Teppei Ogura, Haruhiko Kohno, Shxiue Liu, Takayoshi Ishimoto, Michihisa Koyama, Hisayoshi Tsukikawa, Masaki Tajima, “Detailed Kinetic Modeling for SOFC Ni Pattern Anodes Fuelled by Methane” ECS Transactions, 57(1), 2865-2870, (2013).
- D. Wayne Blaylock, Teppei Ogura, William H. Green, and Gregory J. O. Beran, “Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions,” J. Phys. Chem. C, 113(12), 4898-4908, (2009).
- Teppei Ogura, Akira Miyoshi, Mitsuo Koshi, “Rate Coefficients of H-atom Abstraction from Ethers and Isomerization of Alkoxyalkylperoxy Radicals” Phys. Chem. Chem. Phys., 9(37), 5133-5142 (2007).