The IFCS group is exploring both (1) theoretical/computational developments and (2) application calculations on key questions in energy & environmental issues.

For the former, we focus on density functional theory (DFT)-based electronic structure calculation and its extension to molecular dynamics (MD) sampling, and improvement of electronic interactions. Both theoretical and computational developments are addressed.

Regarding the applications, we are extensively working on interfacial phenomena, because the experimental observation is still difficult and the interface science itself is a novel but important field in physics, chemistry and materials science. Main targets are redox and chemical reactions at solid-liquid interfaces in energy and environmental systems such as batteries, catalysts, solar cells etc. Besides, we are working on solid-solid interfaces as well for solid electrolyte interphase (SEI) and all-solid-state batteries. With these results, we are then aiming at reconstructing interface science.

The keywords are summarised as follows.

METHOD: DFT, free energy, Marcus theory, vdW interaction

SCIENCE:
　・Interface (solid-liquid & solid-solid) & surface
　・Electrochemistry,
　・Redox (electron transfer) reaction
　・Electric-double layer, space-charge layer,
　・Photochemistry (photoexcitation spectra, excited-states dynamics)
　・Solution chemistry (solvation, hydrogen bonding network, proton)
　・Defects (vacancy, interstitial, hydrogen complex)

APPLICATION:
　・Lithium-ion battery
　・Next-generation batteries,
　・Catalysts, photocatalysts
　・Dye-sensitised solar cells, perovskite solar cells