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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2004,Vol.20>> Issue(03)>> 233-236     doi: 10.3866/PKU.WHXB20040303         中文摘要
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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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.

Keywords: LiMn2O4 cathode materials   S-M (M=Al, Co) co-doped   Self-consistent-charge discrete variational (SCC-DV-Xα ) method  
Received: 2003-07-25 Accepted: 2003-10-21 Publication Date (Web): 2004-03-15
Corresponding Authors: Zhao Shi-Xi Email: 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[J]. Acta Phys. -Chim. Sin., 2004,20 (03): 233-236.    doi: 10.3866/PKU.WHXB20040303
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