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

被引：317

作者：

Shakoor, R. A. ^{[2
]}

Seo, Dong-Hwa ^{[1
]}

Kim, Hyungsub ^{[1
,3
]}

Park, Young-Uk ^{[1
]}

Kim, Jongsoon ^{[1
]}

Kim, Sung-Wook ^{[1
]}

Gwon, Hyeokjo ^{[2
]}

Lee, Seongsu ^{[3
]}

Kang, Kisuk ^{[1
]}

机构：

[1] Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, Seoul 151742, South Korea

[2] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Taejon 305701, South Korea

[3] Korea Atom Energy Res Inst, Taejon 305600, South Korea

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2012年 / 22卷 / 38期

关键词：

ELECTROCHEMICAL INSERTION PROPERTIES; MULTICOMPONENT OLIVINE CATHODE; SODIUM-ION; HIGH-POWER; VANADIUM FLUOROPHOSPHATE; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; PHOSPHO-OLIVINES; LITHIUM; STABILITY;

D O I：

10.1039/c2jm33862a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：20535 / 20541

页数：7

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