Interface Computational Science Group (was Nano-System Computational Science Group, MANA)

Our main projects are as follows: (1) Development and establishment of computational methods based on density functional theory (DFT) for nano systems like surfaces and solid-liquid interfaces as well as physicochemical reactions such as electron transfer, proton transfer and photo excitation. (2) Elucidating microscopic mechanisms of solar and fuel cells as well as catalyst with those methods and proposing more efficient systems for energy and environmental issues from theoretical side.

Specialized Research Field

1. Development of new methods and techniques of first principles calculations

DFT-based redox/electron transfer free energy calculation (DFT x Marcus theory), DFT reaction free energy calculation (DFT x Blue-moon ensemble), New functionals for van der Waals interaction (vdw-DF2-B86R), DFT method for bias application (ESM method), Many-body perturbation theory method (GW), High-throughput DFT calculation technique, Optimization of codes for highly-efficient use of the K computer and the post-K.

2. First-principles calculation analysis of solid-liquid and solid-solid 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  Lithium-ion batteries (LIBs), post-LIBs (Sodium 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.

Group Member

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Interface Computational Science Group
1-1 Namiki, Tsukuba, Ibaraki, 305-0044 JAPAN
TEL: +81-29-859-2626
E-Mail: change "=" to "@")