Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (03): 233-236.doi: 10.3866/PKU.WHXB20040303
• ARTICLE •
Zhao Shi-Xi;Min Xin-Min;Liu Han-Xing;Li Qiang;Ouyang Shi-Xi
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
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.
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