The charge compensation mechanism and structure stability study of Li2Mn15/16TM1/16O3 (TM=Cr, Mo, W)

IF 3.2 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Solid State Chemistry Pub Date : 2024-09-18 DOI:10.1016/j.jssc.2024.125018

Hui Liu , Zhiqiang Li , Xilin Wang , Jianan Wang , Hualong Tao , Yan Cui , Yao Liang , Teng-Fei Lu , ZhiHua Zhang , Ming He , Bo Song , Alexander Nikiforov

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Abstract

Density functional theory (DFT) and ab initio molecular dynamics (AIMD) methods were used to study the charge compensation mechanism and structure stability of Li₂Mn_15/16TM_1/16O₃ (TM = Cr, Mo, W). The O loss and phase transition caused by Mn migration during the delithiation process were investigated. With the increasing of periodicity of the doped element, the charge provided by O is suppressed and O loss is inhibited. The charge providing ability of doping element as the oxidation center is weakened, and the function of activating Mn to provide charge is strengthened. The introduction of the doped elements is beneficial to the electrochemical performance, but it can induce unfavorable phase transitions. The established relationship between cathode material composition and electrochemical performance provides guidelines toward future material screen and design of lithium-ion batteries.

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Li2Mn15/16TM1/16O3 (TM=Cr, Mo, W) 的电荷补偿机制和结构稳定性研究

采用密度泛函理论（DFT）和ab initio分子动力学（AIMD）方法研究了Li2Mn15/16TM1/16O3（TM = Cr、Mo、W）的电荷补偿机制和结构稳定性。研究了脱铁过程中 Mn 迁移引起的 O 损失和相变。随着掺杂元素周期性的增加，由 O 提供的电荷被抑制，O 损失也被抑制。掺杂元素作为氧化中心提供电荷的能力减弱，而激活 Mn 提供电荷的功能增强。掺杂元素的引入对电化学性能有利，但会诱发不利的相变。阴极材料成分与电化学性能之间的既定关系为未来锂离子电池的材料筛选和设计提供了指导。

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来源期刊

Journal of Solid State Chemistry 化学-无机化学与核化学

CiteScore

6.00

自引率

9.10%

发文量

848

审稿时长

25 days

期刊介绍： Covering major developments in the field of solid state chemistry and related areas such as ceramics and amorphous materials, the Journal of Solid State Chemistry features studies of chemical, structural, thermodynamic, electronic, magnetic, and optical properties and processes in solids.