Programme

P.77 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

DFT Study on Crystal and Electronic Structures of Potential Cathode Material Na$_2$Ni$_3$(SO$_4$)$_4$

Thien Lan Tran (1,2), Van An Dinh (2)

(1) Hue University of Education, 34 Le Loi Str., Hue, Vietnam. (2) Nanotechnology Program, VNU Vietnam Japan University, Luu Huu Phuoc Str., My Dinh I, Hanoi, Vietnam.

Aiming to find a promissing candidate of cathode materials for sodium rechargeable batteries, we proposed a new material Na$_2$Ni$_3$(SO$_4$)$_4$ and investigated its crystal and electronic structures, and reveals the diffusion mechanism of Na-ions inside this material by using the GGA + U and HSE06 methods. Bandgap of 4.2 eV was found and an open circuit voltage of 5.2 V was predicted. Based on the diffusion mechanism of small polaron-vacancy complexes [1], we calculate the activation energies of the diffusion processes. It is found that Na-ions can diffuse along the tunnels of the crystal structure but with higher activation energy than in Na$_2$Mn$_3$(SO$_4$)$_4$. However, with a considerably high voltage Na$_2$Ni$_3$(SO$_4$)$_4$ can be expected as a promising cathode material for Na rechargeable batteries. References [1] Dinh, V. A.; Nara, J.; Ohno, T., A New Insight into the Polaron–Li Complex Diffusion in Cathode Material LiFe1-yMnyPO4 for Li Ion Batteries. Appl. Phys. Express 2012, 5 (4), 045801.

Presenter: Trần Thiện Lân

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