Acta Chimica Sinica ›› 2021, Vol. 79 ›› Issue (9): 1146-1153.DOI: 10.6023/A21040178 Previous Articles Next Articles
Article
投稿日期:
2021-04-26
发布日期:
2021-07-27
通讯作者:
贾桂霄
基金资助:
Kai Qiu, Mingxia Yan, Shouwang Zhao, Shengli An, Wei Wang, Guixiao Jia()
Received:
2021-04-26
Published:
2021-07-27
Contact:
Guixiao Jia
Supported by:
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Kai Qiu, Mingxia Yan, Shouwang Zhao, Shengli An, Wei Wang, Guixiao Jia. Theoretical Study on the Structural Stability and Oxygen Ion Oxidation of Al-doped Lithium-ion Battery Layered Cathode Li(Li0.17Ni0.17Al0.04Fe0.13Mn0.49)O2[J]. Acta Chimica Sinica, 2021, 79(9): 1146-1153.
x | a/Å | b/Å | c/Å | β/(°) | d/Å | ∆V/% | ∆HLi/eV | Ed/eV | Vave*/V | |||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 5.04 | 4.36 | 5.10 | 109.19 | 2.05 | — | 0 | — | — | |||||
2 | 5.02 | 4.37 | 5.10 | 108.79 | 2.81 | 0.00 | –1.87 | –0.73 | 3.39 | |||||
4 | 5.00 | 4.38 | 5.10 | 108.43 | 2.85 | 0.01 | –3.91 | –0.69 | 3.30 | |||||
6 | 5.01 | 4.36 | 5.12 | 108.61 | 2.89 | 0.07 | –5.36 | –0.68 | 3.60 | |||||
8 | 5.02 | 4.35 | 5.13 | 108.35 | 2.93 | 0.48 | –7.14 | –0.66 | 3.43 | |||||
10 | 5.01 | 4.34 | 5.17 | 107.96 | 3.00 | 1.23 | –7.83 | –0.64 | 3.98 | |||||
12 | 5.01 | 4.34 | 5.21 | 108.33 | 3.06 | 0.82 | –7.77 | –0.60 | 4.36 | |||||
14 | 4.99 | 4.34 | 5.25 | 109.71 | 3.08 | 0.96 | –7.45 | –0.56 | 4.48 | |||||
16 | 4.99 | 4.33 | 5.28 | 109.61 | 3.13 | 1.34 | –7.00 | –0.51 | 4.55 | |||||
18 | 4.99 | 4.33 | 5.31 | 110.77 | 3.18 3.21 | 1.48 | –5.88 | –0.46 | 4.88 | |||||
20 | 5.02 | 4.36 | 5.36 | 112.51 | 1.45 | –4.50 | –0.43 | 5.02 | ||||||
22 | 4.99 | 4.30 | 5.30 | 112.20 | 3.13 | –0.65 | –5.20 | –0.51 | 3.97 | |||||
24 | 5.01 | 4.30 | 5.03 | 110.22 | 2.98 | –1.87 | –1.32 | –0.38 | 6.27 |
x | a/Å | b/Å | c/Å | β/(°) | d/Å | ∆V/% | ∆HLi/eV | Ed/eV | Vave*/V | |||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 5.04 | 4.36 | 5.10 | 109.19 | 2.05 | — | 0 | — | — | |||||
2 | 5.02 | 4.37 | 5.10 | 108.79 | 2.81 | 0.00 | –1.87 | –0.73 | 3.39 | |||||
4 | 5.00 | 4.38 | 5.10 | 108.43 | 2.85 | 0.01 | –3.91 | –0.69 | 3.30 | |||||
6 | 5.01 | 4.36 | 5.12 | 108.61 | 2.89 | 0.07 | –5.36 | –0.68 | 3.60 | |||||
8 | 5.02 | 4.35 | 5.13 | 108.35 | 2.93 | 0.48 | –7.14 | –0.66 | 3.43 | |||||
10 | 5.01 | 4.34 | 5.17 | 107.96 | 3.00 | 1.23 | –7.83 | –0.64 | 3.98 | |||||
12 | 5.01 | 4.34 | 5.21 | 108.33 | 3.06 | 0.82 | –7.77 | –0.60 | 4.36 | |||||
14 | 4.99 | 4.34 | 5.25 | 109.71 | 3.08 | 0.96 | –7.45 | –0.56 | 4.48 | |||||
16 | 4.99 | 4.33 | 5.28 | 109.61 | 3.13 | 1.34 | –7.00 | –0.51 | 4.55 | |||||
18 | 4.99 | 4.33 | 5.31 | 110.77 | 3.18 3.21 | 1.48 | –5.88 | –0.46 | 4.88 | |||||
20 | 5.02 | 4.36 | 5.36 | 112.51 | 1.45 | –4.50 | –0.43 | 5.02 | ||||||
22 | 4.99 | 4.30 | 5.30 | 112.20 | 3.13 | –0.65 | –5.20 | –0.51 | 3.97 | |||||
24 | 5.01 | 4.30 | 5.03 | 110.22 | 2.98 | –1.87 | –1.32 | –0.38 | 6.27 |
System | M | Eb/eV | ${{\overline{E}}_{\text{b}}}$./eV | |
---|---|---|---|---|
LNAFMO | Fe | 1.28 | 1.29 | |
Ni | 1.26 | |||
Mn | 1.30 | |||
Al | 1.30 | |||
LNFMO | Fe | 1.15 | 1.19 | |
Ni | 1.18 | |||
Mn | 1.25 |
System | M | Eb/eV | ${{\overline{E}}_{\text{b}}}$./eV | |
---|---|---|---|---|
LNAFMO | Fe | 1.28 | 1.29 | |
Ni | 1.26 | |||
Mn | 1.30 | |||
Al | 1.30 | |||
LNFMO | Fe | 1.15 | 1.19 | |
Ni | 1.18 | |||
Mn | 1.25 |
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