A combined first principles and experimental study on Na3V 2(PO4)2F3 for rechargeable Na batteries

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

doi:10.1039/c2jm33862a

A combined first principles and experimental study on Na₃V ₂(PO₄)₂F₃ for rechargeable Na batteries

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

Research output: Contribution to journal › Article › peer-review

342 Scopus citations

Abstract

The electrochemical properties of Na₃V₂(PO ₄)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 Na_3-xV₂(PO ₄)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 Na_3-xV₂(PO₄) ₂F₃ upon battery cycling.

Original language	English
Pages (from-to)	20535-20541
Number of pages	7
Journal	Journal of Materials Chemistry
Volume	22
Issue number	38
DOIs	https://doi.org/10.1039/c2jm33862a
State	Published - 14 Oct 2012
Externally published	Yes

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title = "A combined first principles and experimental study on Na3V 2(PO4)2F3 for rechargeable Na batteries",

abstract = "The electrochemical properties of Na3V2(PO 4)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(PO 4)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.",

author = "Shakoor, \{R. A.\} and Seo, \{Dong Hwa\} and Hyungsub Kim and Park, \{Young Uk\} and Jongsoon Kim and Kim, \{Sung Wook\} and Hyeokjo Gwon and Seongsu Lee and Kisuk Kang",

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doi = "10.1039/c2jm33862a",

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T1 - A combined first principles and experimental study on Na3V 2(PO4)2F3 for rechargeable Na batteries

AU - Shakoor, R. A.

AU - Seo, Dong Hwa

AU - Kim, Hyungsub

AU - Park, Young Uk

AU - Kim, Jongsoon

AU - Kim, Sung Wook

AU - Gwon, Hyeokjo

AU - Lee, Seongsu

AU - Kang, Kisuk

PY - 2012/10/14

Y1 - 2012/10/14

N2 - The electrochemical properties of Na3V2(PO 4)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(PO 4)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.

AB - The electrochemical properties of Na3V2(PO 4)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(PO 4)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.

UR - https://www.scopus.com/pages/publications/84870435953

U2 - 10.1039/c2jm33862a

DO - 10.1039/c2jm33862a

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JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

IS - 38

ER -

A combined first principles and experimental study on Na₃V ₂(PO₄)₂F₃ for rechargeable Na batteries

Abstract

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