Interface Computational Science Group

The IFCS group is working on theoretical/computational/data-driven AI researches on microscopic mechanisms of energy and environmental issues associated with battery, solar cell and catalyst. We are discussing novel theories/computational methods/data-driven AI techniques for those problems as well as update experimental findings in physics, chemistry and materials science. In particular, we focus on quantitative simulations of electrochemical (redox) phenomena at solid/liquid and solid/solid interfaces on the atomic and electronic scales, materials search with cutting-edge machine-learning techniques, and development of analysis techniques/tools for static and dynamic properties of solid-state materials.
With these researches, we aim at proposing more efficient systems for energy and environmental issues from theoretical side.

Specialized Research Field

1. Development of new theoretical methods and programs

DFT-based redox/electron transfer free energy calculation (DFT x Marcus theory), DFT reaction free energy calculation (DFT x Blue-moon ensemble), High-throughput DFT calculation technique, highly-efficient use of the K computer and the Fugaku computer.


2. First-principles calculation studies on solid-solid, solid-liquid & solid-gas interfaces

Elucidating interfacial structure, interfacial electronic state (dipole, band alignment), interfacial hydrogen bonding (water structure), electric double layer (EDL), space-charge layer (SCL), interfacial film (ex. SEI film). Clarifying the mechanisms of water splitting (O2 and H2 evolution), Oxygen reduction reaction, CO2 reduction, CH4 oxidation, reductive-oxidative decomposition of electrolytes, radical evolution, growth of interfacial films, proton transfer, catalytic reaction. ion transport etc.


3. Materials science and technology on batteries and catalysts

Understanding the atomistic processes in  Li-ion batteries (LIBs), post-LIBs (Na-ion, all-solid-state, multi-valent, metal-air etc.), perovskite solar cell, dye-sensitised solar cell, catalysis of metal oxides, electrocatalysis with diamond electrodes, photo catalysts (ex. TiO2), and designing more efficient batteries and catalysts.


Inquiry about this page

Interface Computational Science Group
1-1 Namiki, Tsukuba, Ibaraki, 305-0044 JAPAN
TEL: +81-29-859-2626
E-Mail: TATEYAMA.Yoshitaka=nims.go.jp(Please change "=" to "@")