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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摘要双离子掺杂是改善富锂锰基正极材料Li₂MnO₃电化学性能及循环稳定性的有效方法,然而掺杂离子间微妙的相互作用对Li₂MnO₃性能的影响机制还不清晰。本研究通过第一性原理计算分别研究Mg单掺杂和Mg/Al共掺杂Li₂MnO₃的晶格结构、电子结构、O稳定性以及Li扩散动力学。结果表明：相对于Mg单掺杂,Mg/Al共掺杂能引起明显的晶格畸变,提高局域O的电化学活性,但同时会牺牲一定的O稳定性。此外,Mg/Al共掺杂还可以促进局域Li的层内扩散。本研究突出对比了Mg/Al共掺杂和Mg单掺杂对Li₂MnO₃电化学性能影响的差异,为优化富锂锰基正极材料设计提供理论依据。

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	曾智泉
	张时维
	王建川

关键词 ：富锂正极材料, 掺杂, 电化学性质, 第一性原理计算, 锂离子电池

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

收稿日期: 2024-04-03 出版日期: 2024-08-12

ZTFLH:

TB3

基金资助:国家自然科学基金资助项目(52171025); 中德合作研究小组项目(GZ1528)

通讯作者: 王建川,副教授,博士。电话：13080566873;E-mail: jcwang@csu.edu.cn

引用本文:

曾智泉, 张时维, 王建川. Al/Mg共掺杂Li₂MnO₃电化学性质的第一性原理计算[J]. 粉末冶金材料科学与工程, 2024, 29(3): 162-171.
ZENG Zhiquan, ZHANG Shiwei, WANG Jianchuan. First-principles calculation of electrochemical properties of Al/Mg co-doped Li₂MnO₃. Materials Science and Engineering of Powder Metallurgy, 2024, 29(3): 162-171.

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

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