About the Research
Research Theme
Mechanistic study of catalysis
Keyword
Computational chemistry, Mechanistic study, Catalysis
Research Outline
Previously, I studied reaction mechanisms of heterogeneous catalysts and structural properties of metal oxide surfaces by using first-principles calculations and machine learning force fields in my Ph.D. course. Here, I will conduct a systematic search for reaction pathways of catalysis using the AFIR method and work on clarifying the relationship between structure and activity. By doing this, I aim to propose design guidelines for catalysts based on reaction path networks.
Representative Research Achievements
- Mitigating the Poisoning Effect of Formate during CO2 Hydrogenation to Methanol over Co-Containing Dual-Atom Oxide Catalysts
N. H. M. Dostagir, C. R. Tomuschat, K. Oshiro, M. Gao, J. Hasegawa, A. Fukuoka, A Shrotri, JACS Au, 2024, 4, 1048-1058
DOI: 10.1021/jacsau.3c00789 - Theoretical investigation of the alkali metal poisoning tolerance mechanism of CeO2 containing Fe and H2SO4 additives
K. Oshiro, M. Gao, L. Han, D. Zhang, J. Hasegawa, J. Phys. Chem. C., 2023, 127, 18914-18925
DOI: 10.1021/acs.jpcc.3c03644