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

Cited 296 time in Web of Science Cited 313 time in Scopus
Authors

Shakoor, R. A.; Seo, Dong-Hwa; Kim, Hyungsub; Park, Young-Uk; Kim, Jongsoon; Kim, Sung-Wook; Gwon, Hyeokjo; Lee, Seongsu; Kang, Kisuk

Issue Date
2012-08
Publisher
Royal Society of Chemistry
Citation
Journal of Materials Chemistry, Vol.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.
ISSN
0959-9428
URI
https://hdl.handle.net/10371/165138
DOI
https://doi.org/10.1039/c2jm33862a
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