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Issue 38, 2012
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A combined first principles and experimental study on Na3V2(PO4)2F3 for rechargeable Na batteries

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Abstract

The electrochemical properties of Na3V2(PO4)2F3 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)2F3 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 (∼1%) and unit cell volume (∼2%) which results in a good cycle performance. It is further noticed that the desodiated phase is thermally stable up to 550 °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)2F3 upon battery cycling.

Graphical abstract: A combined first principles and experimental study on Na3V2(PO4)2F3 for rechargeable Na batteries

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The article was received on 15 Jun 2012, accepted on 09 Aug 2012 and first published on 09 Aug 2012


Article type: Paper
DOI: 10.1039/C2JM33862A
Citation: J. Mater. Chem., 2012,22, 20535-20541
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    A combined first principles and experimental study on Na3V2(PO4)2F3 for rechargeable Na batteries

    R. A. Shakoor, D. Seo, H. Kim, Y. Park, J. Kim, S. Kim, H. Gwon, S. Lee and K. Kang, J. Mater. Chem., 2012, 22, 20535
    DOI: 10.1039/C2JM33862A

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