Na2Fe3(SO4)4 as a new high-voltage potential cathode material for sodium-ion batteries
Vol. 130 No. 1B (2021), Original Article
Vol. 130 No. 1B (2021)

Na2Fe3(SO4)4 as a new high-voltage potential cathode material for sodium-ion batteries

Original Article
https://doi.org/10.26459/hueunijns.v130i1B.6190
Published 2021-10-05
Thien Lan Tran
Nanotechnology Program, VNU Vietnam Japan University, Luu Huu Phuoc St., My Dinh I, Hanoi, Vietnam
Huu Duc Luong
Division of Precision Science & Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
Trong Lam Pham
Nanotechnology Program, VNU Vietnam Japan University, Luu Huu Phuoc St., My Dinh I, Hanoi, Vietnam
Viet Bac Phung
Institute of Sustainability Science, VNU Vietnam Japan University, Luu Huu Phuoc St., My Dinh I, Hanoi, Vietnam
Van An Dinh
Nanotechnology Program, VNU Vietnam Japan University, Luu Huu Phuoc St., My Dinh I, Hanoi, Vietnam
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How to Cite

1.
Tran TL, Luong HD, Pham TL, Phung VB, Dinh VA. Na2Fe3(SO4)4 as a new high-voltage potential cathode material for sodium-ion batteries. hueuni-jns [Internet]. 2021Oct.5 [cited 2024Nov.14];130(1B):59-67. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/6190
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Abstract

Based on the density functional theory, we propose a promising cathode material, Na2Fe3(SO4)4, applicable for sodium-ion batteries. The crystal structure, stability, average voltage, and diffusion mechanism are carefully investigated to evaluate the electrochemical properties. The proposed material exhibits a high voltage of 4.0 V during the Na extraction. A small polaron is proved to be formed preferably at the first nearest Fe sites to Na vacancy and simultaneously accompanies the Na vacancy during its migration. Four elementary diffusion processes of the polaron–Na vacancy complexes, namely two parallel and two crossing processes, have been explored. The significant difference of activation energies between parallel and crossing processes suggests the substantial effect of the small polaron migration on the Na vacancy diffusion. We found that the parallel process along the [001] direction has the lowest activation energy of 808 meV, implying that the Na vacancy preferably diffuses in a zigzag pathway along the [001] direction.

https://doi.org/10.26459/hueunijns.v130i1B.6190
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