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引用本文格式: Hu Chuan-Zhu,Zou Jian-Xin,Ding Wen-Jiang. First principles study of doped cathode materials VS4 in magnesium ion batteries [J]. J. At. Mol. Phys., 2021, 38: 016007 (in Chinese) [胡传珠,邹建新,丁文江. 镁离子电池正极材料VS4掺杂改性的第一性原理研究 [J]. 原子与分子物理学报, 2021, 38: 016007]

镁离子电池正极材料VS4掺杂改性的第一性原理研究

First principles study of doped cathode materials VS4 in magnesium ion batteries

摘要点击 148 全文点击 24 投稿时间：2020-04-11 修订日期：2020-04-28

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DOI编号

中文关键词 镁离子电池阳离子掺杂第一性原理态密度

英文关键词 Magnesium ion batteries Cation doping First principles Density of states

基金项目 国家自然科学基金

作者单位 E-mail
胡传珠上海交通大学 C.z-hu@sjtu.edu.cn
邹建新上海交通大学 zoujx@sjtu.edu.cn
丁文江上海交通大学无

中文摘要

阳离子掺杂能够有效提高材料的电化学性能，而对掺杂材料结构和电化学性质的研究能从理论上解释产生这种变化的原因。本文采用基于密度泛函理论的第一性原理方法，研究了过渡族金属掺杂的镁离子电池正极材料TM0.125V0.875S4（TM = Mo、Fe、Co、Ni）的几何和电子结构变化。计算结果显示，通过采用范德华力修正的GGA + vdw-DF方法，获得了和实验结果相一致的晶格常数。阳离子掺杂后，a轴和b轴晶格常数减小，而c轴晶格常数增大。电子态密度分析表明离子掺杂能够有效降低带隙，提高材料的电子电导率。通过对镁离子扩散进行微动弹性带（NEB）计算，发现Fe掺杂能够有效降低扩散能垒，提高材料的离子迁移率。

英文摘要

Cation doping can effectively improve the electrochemical performance of materials, and the research into the structure and electrochemical properties of doped materials can theoretically explain the reasons for this change. In this paper, first principles calculations based on density functional theory was adopted to clarify the geometric and electronic structure changes of the transition metal-doped magnesium ion battery cathode material TM0.125V0.875S4 (TM = Mo, Fe, Co, Ni). Calculation results indicate that the lattice parameters obtained in this work are consistent with the experimental results by the GGA + vdw-DF method which considers the effect of Van der Waals force. The lattice parameters of a-axis and b-axis decreased after TM doping, while lattice parameters of c-axis increased. Density states analysis shows that metal doping can effectively reduce the band gap and improve the electronic conductivity. By studying the diffusion behavior of magnesium ion based on nudged elastic band (NEB), it was found that Fe doping can effectively reduce the diffusion energy barriers and improve the ion mobility correspondingly.