[22p-A303-1~7] Frontiers of Energy Conversion Based on Electron and Ion Transport at Surfaces and Interfaces

3:50 PM - 4:30 PM JST(6:50 AM - 7:30 AM UTC)

[22p-A303-5] Understanding of Electron and Ion Transfer in Battery via Computation

〇Yoshitaka Tateyama^1,2,3 (1.NIMS, 2.Waseda Univ., 3.Tokyo Inst. Tech.)

Keywords:

battery,electrochemistry,first-principles calculation

Batteries are electrochemical devices in which both electrons and ions play major roles, which makes the phenomena very complex but a quite interesting research target. In the mean time, to elucidate the microscopic mechanism of those behaviors, computational analysis that can handle both electronic and ionic transfer is indispensable. In this talk, I will present recent results of our research on battery mechanisms using first-principles calculations based on density functional theory (DFT), while keeping in mind the comparison with other electrochemical devices.