Al/Mg共掺杂Li<sub>2</sub>MnO<sub>3</sub>电化学性质的第一性原理计算

doi:10.19976/j.cnki.43-1448/TF.2024031

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Abstract Dual-ion doping is an effective method to improve the electrochemical properties and cycle stability of Li₂MnO₃, a lithium-rich manganese-based cathode material. However, the influencing mechanism of the subtle interaction between doped ions on the performance of Li₂MnO₃ is still unclear. This study investigated the lattice structure, electronic structure, O stability, and Li diffusion dynamics of Mg single doped and Mg/Al co-doped Li₂MnO₃ through first-principles calculation. The results show that compared with Mg single doping case, Mg/Al co-doping can cause significant lattice distortion, enhance the electrochemical activity of local O, but also sacrifice some O stability, and promote the intralayer diffusion of local Li. This study highlights the differences in the effects of Mg/Al co-doping and Mg single doping on the electrochemical properties of Li₂MnO₃, providing a theoretical basis for optimizing the design of lithium-rich manganese-based cathode materials.

Key words： Li-rich cathode material doping electrochemical property first-principles calculation lithium-ion battery

Received: 03 April 2024 Published: 12 August 2024

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	ZENG Zhiquan
	ZHANG Shiwei
	WANG Jianchuan

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ZENG Zhiquan,ZHANG Shiwei,WANG Jianchuan. First-principles calculation of electrochemical properties of Al/Mg co-doped Li₂MnO₃[J]. Materials Science and Engineering of Powder Metallurgy, 2024, 29(3): 162-171.

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http://pmbjb.csu.edu.cn/EN/10.19976/j.cnki.43-1448/TF.2024031 OR http://pmbjb.csu.edu.cn/EN/Y2024/V29/I3/162

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