Ab Initio Study of the Adsorption of Li and Na on the Surface of a MgCl2 Monolayer

被引：1
|
作者：
Ustiuzhanina, S. V. [1 ]
Kistanov, A. A. [1 ,2 ]
机构：
[1] Russian Acad Sci, Inst Met Superplast Problems, Ufa 450001, Russia
[2] Ufa Univ Sci & Technol, Lab Met & Alloys Extreme Impacts, Ufa 450076, Russia
来源：
JETP LETTERS | 2023年 / 118卷 / 09期
基金：
俄罗斯科学基金会;
关键词：
TRANSITION-METAL; ENERGY;
D O I：
10.1134/S0021364023602592
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Ab initio calculations have been performed to study the dynamic stability of a new MgCl2 monolayer and the formation of point defects in it. The possibility of using the MgCl2 monolayer in Li- and Na-ion batteries has been analyzed. It has been shown that the MgCl2 monolayer has the dynamic stability but can contain point defects. These point defects can improve the adsorption capability of the MgCl2 monolayer with respect to Li and Na atoms. The results obtained in this work indicate that the MgCl2 monolayer is a promising material for application in Li- and Na-ion batteries.
引用
收藏
页码：670 / 675
页数：6
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