Development of modeling method
I am interested in developments of catalyst modeling method for catalyst design on the basis of ab initio calculations. In recent years, I tackle developments of high-speed catalyst surface modeling by hybrid quantum-classical computations.
Keywords:
Catalyst modeling, Hybrid quantum-classical computations, Ab initio calculation
Representative papers・projects
H. Sampei, K. Saegusa, K. Chishima, T. Higo, S. Tanaka, Y. Yayama, M. Nakamura, K. Kimura, and Y. Sekine*, JACS Au, 3, 4, 991–996, 2023.
FY2023 MITOU Target Program "Development of a tool for exploration and analysis of alloy catalysts using annealing machines" (Principal)
FY2024 MITOU Target Program "Development of a tool for surface modeling of alloy catalysts and document for user support" (Principal)
Elucidation of reaction mechanism
It is important to elucidate what reaction occurs during catalysis in order to design catalytic reactions. In recent years, I tackle the elucidation of reaction mechanisms in various catalysis using in situ/ operando measurements and ab initio calculations.
Keywords:
Reaction mechanism, in situ/ operando measurement, Ab initio calculation
Representative papers・projects
R. Maeda, H. Sampei, T. Tsuda, H. Akiyama, Y. Mizutani, T. Higo, H. Tsuneki, T. Mitsudome*, Y. Sekine*, Sustainable Energy Fuels, 8 (9), 2087–2093, 2024.
N. Nakano, M. Torimoto, H. Sampei, R. Yamashita, R. Yamano, K. Saegusa, A. Motomura, K. Nagakawa, H. Tsuneki, S. Ogo, and Y. Sekine*, RSC Advances, 12, 9036–9043, 2022.
Discovery of governing factors
It is important to discover governing factors of reactions for catalysis design. In recent year, I tackle elucidations of governing factors for essential elementary processes using ab initio calculations.
Keywords:
Governing factor, Hybrid quantum-classical computations, Ab initio calculation
Representative papers・projects
H. Sampei, H. Akiyama, K. Saegusa, M. Yamaguchi, S. Ogo, H. Nakai, T. Ueda*, and Y. Sekine*, Dalton Transactions, 53, 8576–8583, 2024.
Grant-in-Aid for JSPS Fellows, "Evaluation and Design of Multistep Redox of Pseudo-Binary Alloys by Operando X-Ray Diffraction and Quantum Computing Technology", Project number: 24KJ2090