抄録
The capacity fading with charge-discharge cycles, which is a problem in the practical use of spinel lithium manganate (LiMn2O4) for the positive electrode material of rechargeable lithium-ion battery, is analyzed using extended Hückel band calculations. The strength of the Mn-O bond is characterized by total overlap population (TOP) analyses. The manganese atom in spinel lithium manganate is substituted with other elements and the TOP of the Mn-O bond is calculated and analyzed. The TOP of the Mn-O bond in substituted spinel lithium manganate is compared with experimental data for the capacity performance in charge-discharge cycles. When the ionic radius of the substituted atom is close to that of manganese, the larger the TOP is, the larger is the suppression of capacity fading of the charge-discharge cycles. In such a case, TOP is a good index for measuring the capacity fading with charge-discharge cycles for substituted lithium manganate. However, when the ionic radius of the substituted atom of a typical element is larger than that of manganese, in spite of the magnitude of the TOP, the capacity performance in the charge-discharge cycles is poor. The combination of TOP and ionic radius is applicable to the search and examination for the best composition in the lithium manganate whose durability is determined by the strength of the Mn-O bond. Lithium manganate materials substituted by alkali metal elements show very high value of TOP with respect to the Mn-O bond.
| 元の言語 | 英語 |
|---|---|
| ジャーナル | Journal of the Electrochemical Society |
| 巻 | 148 |
| 発行部数 | 7 |
| DOI | |
| 出版物ステータス | 出版済み - 7 1 2001 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Renewable Energy, Sustainability and the Environment
- Surfaces, Coatings and Films
- Electrochemistry
- Materials Chemistry
これを引用
Total Overlap Population Analysis for Cyclic Capacity of Metal-Substituted-Spinel Lithium Manganate LiMn2O4 for Positive Electrode Material of Rechargeable Lithium-Ion Battery. / Hasegawa, Akira; Yoshizawa, Kazunari; Yamabe, Tokio.
：: Journal of the Electrochemical Society, 巻 148, 番号 7, 01.07.2001.研究成果: ジャーナルへの寄稿 › 記事
}
TY - JOUR
T1 - Total Overlap Population Analysis for Cyclic Capacity of Metal-Substituted-Spinel Lithium Manganate LiMn2O4 for Positive Electrode Material of Rechargeable Lithium-Ion Battery
AU - Hasegawa, Akira
AU - Yoshizawa, Kazunari
AU - Yamabe, Tokio
PY - 2001/7/1
Y1 - 2001/7/1
N2 - The capacity fading with charge-discharge cycles, which is a problem in the practical use of spinel lithium manganate (LiMn2O4) for the positive electrode material of rechargeable lithium-ion battery, is analyzed using extended Hückel band calculations. The strength of the Mn-O bond is characterized by total overlap population (TOP) analyses. The manganese atom in spinel lithium manganate is substituted with other elements and the TOP of the Mn-O bond is calculated and analyzed. The TOP of the Mn-O bond in substituted spinel lithium manganate is compared with experimental data for the capacity performance in charge-discharge cycles. When the ionic radius of the substituted atom is close to that of manganese, the larger the TOP is, the larger is the suppression of capacity fading of the charge-discharge cycles. In such a case, TOP is a good index for measuring the capacity fading with charge-discharge cycles for substituted lithium manganate. However, when the ionic radius of the substituted atom of a typical element is larger than that of manganese, in spite of the magnitude of the TOP, the capacity performance in the charge-discharge cycles is poor. The combination of TOP and ionic radius is applicable to the search and examination for the best composition in the lithium manganate whose durability is determined by the strength of the Mn-O bond. Lithium manganate materials substituted by alkali metal elements show very high value of TOP with respect to the Mn-O bond.
AB - The capacity fading with charge-discharge cycles, which is a problem in the practical use of spinel lithium manganate (LiMn2O4) for the positive electrode material of rechargeable lithium-ion battery, is analyzed using extended Hückel band calculations. The strength of the Mn-O bond is characterized by total overlap population (TOP) analyses. The manganese atom in spinel lithium manganate is substituted with other elements and the TOP of the Mn-O bond is calculated and analyzed. The TOP of the Mn-O bond in substituted spinel lithium manganate is compared with experimental data for the capacity performance in charge-discharge cycles. When the ionic radius of the substituted atom is close to that of manganese, the larger the TOP is, the larger is the suppression of capacity fading of the charge-discharge cycles. In such a case, TOP is a good index for measuring the capacity fading with charge-discharge cycles for substituted lithium manganate. However, when the ionic radius of the substituted atom of a typical element is larger than that of manganese, in spite of the magnitude of the TOP, the capacity performance in the charge-discharge cycles is poor. The combination of TOP and ionic radius is applicable to the search and examination for the best composition in the lithium manganate whose durability is determined by the strength of the Mn-O bond. Lithium manganate materials substituted by alkali metal elements show very high value of TOP with respect to the Mn-O bond.
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U2 - 10.1149/1.1374444
DO - 10.1149/1.1374444
M3 - Article
VL - 148
JO - Journal of the Electrochemical Society
JF - Journal of the Electrochemical Society
SN - 0013-4651
IS - 7
ER -