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Acta Phys. -Chim. Sin.  2004, Vol. 20 Issue (03): 233-236    DOI: 10.3866/PKU.WHXB20040303
Article     
The Structural Stability of S-M (M=Al, Co) Co-doped Spinel LiMn2O4 Cathode Materials
Zhao Shi-Xi;Min Xin-Min;Liu Han-Xing;Li Qiang;Ouyang Shi-Xi
Department of Chemistry, Tsinghua University, Beijing 100084; 2State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070
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Abstract  The structural stability of S-Al, S-Co co-doped spinel structure lithium manganese oxide was investigated with self-consistent-charge discrete variational(SCC-DV-Xα) method of quantum chemistry. The calculated results show that the average covalences of S-Al co-doped spinel [LixMn3Al3O20S6]n- and S-Co co-doped spinel [LixMn3Co3O20S6]n- both are stronger than that of undoped spinel [LixMn6O26]n-, and approach to that of MnO2, the charge of Mn in [LixMn3Al3O20S6]n- also approaches to that in MnO2 model [Mn6O26]28-; the order of the charge density of Mn atom in various model is as fellows: MnO2≈[LixMn3Al3O20S6]n-≈[LixMn3Co3O20S6]n-< [LixMn6O26]n-. It is said that the state of Mn in [LixMn3Co3O20S6]n- and[LixMn3Al3O20S6]n- is similar to that in MnO2. These results revealed the reason that structural stability of S-Al, S-Co co-doped spinel structure lithium manganese oxide was enhanced during electrochemical cycle.

Key wordsLiMn2O4 cathode materials      S-M (M=Al, Co) co-doped      Self-consistent-charge discrete variational (SCC-DV-Xα ) method     
Received: 25 July 2003      Published: 15 March 2004
Corresponding Authors: Zhao Shi-Xi     E-mail: zhaoshixi@tsinghua.org.cn
Cite this article:

Zhao Shi-Xi;Min Xin-Min;Liu Han-Xing;Li Qiang;Ouyang Shi-Xi. The Structural Stability of S-M (M=Al, Co) Co-doped Spinel LiMn2O4 Cathode Materials. Acta Phys. -Chim. Sin., 2004, 20(03): 233-236.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20040303     OR     http://www.whxb.pku.edu.cn/Y2004/V20/I03/233

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