Programme

P.101 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

Novel orthorhombic Tavorite-like material for lithium ion batteries: DFT investigation

Luong Huu Duc^{1, 2}, Dinh Van An^{3,4}

^1 Graduate School of Engineering, Osaka University, Suita, Osaka, 562-0087, Japan; ^2 Institute of Scientific and Industrial Research, Osaka University, Ibaraki, Osaka, 567-0047, Japan; ^3 Nanotechnology Program, VNU Vietnam Japan University, Hanoi 10000, Vietnam; ^4 Center of Atomistic and Molecular Technologies, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871 Japan.

Recently, lithium-ion batteries have been emerged as the most successful commercial energy storage for portable devices such as laptop, smartphone, camera. Since the cathode material determines the overall voltage of rechargeable batteries, more and more endeavors have been made to investigate cathode material with excellent voltage and high capacity. Using density functional theory (DFT), we proposed a novel orthorhombic cathode material Li_xVPO_4F which its structure have Tavorite-like framework with the typical F-V-F-V-F finite chain along the [100] direction. In fully charging and discharging states, Li_xVPO_4F is predicted to be thermally stable because no imaginary frequency is found in the phonon spectra at x = 0 and 1. Our DFT results show that the intermediate (0

Presenter: Dinh Van An