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Citation: 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 Physico-Chimica Sinica, ;2004, 20(03): 233-236. doi: 10.3866/PKU.WHXB20040303 shu

The Structural Stability of S-M (M=Al, Co) Co-doped Spinel LiMn₂O₄ Cathode Materials

1.
Department of Chemistry, Tsinghua University, Beijing　100084; 2State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan　430070

Received Date: 25 July 2003
Available Online: 15 March 2004

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.
- LiMn₂O₄ cathode materials;S-M (M=Al, Co) co-doped;Self-consistent-charge discrete variational (SCC-DV-Xα ) method
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沈阳化工大学材料科学与工程学院沈阳 110142

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The Structural Stability of S-M (M=Al, Co) Co-doped Spinel LiMn₂O₄ Cathode Materials