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A combined first principles and experimental study on Na3V2(PO4)(2)F-3 for rechargeable Na batteries

Author(s)
Shakoor, R. A.Seo, Dong-HwaKim, HyungsubPark, Young-UkKim, JongsoonKim, Sung-WookGwon, HyeokjoLee, SeongsuKang, Kisuk
Issued Date
2012-20
DOI
10.1039/c2jm33862a
URI
https://scholarworks.unist.ac.kr/handle/201301/30546
Citation
JOURNAL OF MATERIALS CHEMISTRY, v.22, no.38, pp.20535 - 20541
Abstract
The electrochemical properties of Na3V2(PO4)(2)F-3 in a Na rechargeable battery were investigated through a combined computational and experimental study. Ex situ XRD results indicate that the reversible sodiation/desodiation occurs via one phase reaction and the structure of Na3-xV2(PO4)(2)F-3 remains quite stable upon extraction and insertion of sodium. Notable is that the one phase reaction is accompanied by the negligible variation in lattice parameters (similar to 1%) and unit cell volume (similar to 2%) which results in a good cycle performance. It is further noticed that the desodiated phase is thermally stable up to 550 degrees C implying the excellent safety characteristic of the charged electrode. The first principles calculations elucidate the mechanisms of the structural evolution and the electrochemical behavior of Na3-xV2(PO4)(2)F-3 upon battery cycling.
Publisher
ROYAL SOC CHEMISTRY
ISSN
0959-9428
Keyword
ELECTROCHEMICAL INSERTION PROPERTIESMULTICOMPONENT OLIVINE CATHODESODIUM-IONHIGH-POWERVANADIUM FLUOROPHOSPHATEELECTRONIC-STRUCTURECRYSTAL-STRUCTUREPHOSPHO-OLIVINESLITHIUMSTABILITY

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