Interface Electrochemistry Group

2023.04.01 Update

The IEC group is working on (1) theoretical/computational/data-driven AI researches and (2) advanced measurement studies on microscopic electrochemical and ionics mechanisms of energy and environmental issues associated with battery, solar cell and catalyst. We are addressing novel theories/computational & data-driven AI methods as well as new experimental techniques for those problems as well as discussing update findings in physics, chemistry and materials science.
In the computational/data science sub-group, 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.
In the experimental sub-group, we develop novel electrocatalysts with higher efficiency and apply cutting-edge interface measurement to facilitate understanding of how to control the interfacial reactions for energy and environmental issues.

Specialized Research Field

1. Development of new theoretical/computational/data-driven AI methods and novel experimental techniques

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 for ion transport, Efficient solid-solid interface structure sampling (Heterogeneous Interface CALYPSO method), Calculation of correlated ionic transport (Chemical color diffusion non-equilibrium MD method) and  highly-efficient use of the supercomputer Fugaku. Novel techniques to measure solid-liquid interface phenomena on molecular scale based on non-linear optical spectroscopy, and so on.


2. Fundamental 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, catalysis of metal oxides, electrocatalysis with diamond electrodes, photo catalysts (ex. TiO2), and designing more efficient batteries and catalysts.