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

页码：670 / 675

页数：6

共 50 条

[21] Ab initio study of hydrogen adsorption on the ZnO (1010) surface
Zapol, P
Jaffe, JB
Hess, AC
SURFACE SCIENCE, 1999, 422 (1-3) : 1 - 7
[22] Cs adsorption on Si(001) surface: An ab initio study
Shaltaf, R
Mete, E
Ellialtioglu, S
PHYSICAL REVIEW B, 2005, 72 (20):
[23] Ab initio study of oxygen adsorption on the Ti(0001) surface
Liu, Shi-Yu
Wang, Fu-He
Zhou, Yun-Song
Shang, Jia-Xiang
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (22)
[24] Ab initio study on adsorption of CO on NiO (001) surface
Wang, WF
Zhang, YF
Li, JQ
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 23 (05) : 547 - 551
[25] Ab initio Study of Water Clusters Adsorption on Graphite Surface
Fan, Bingbing
Wang, Hailong
Guan, Li
Chen, Deliang
Zhang, Rui
CHINESE CERAMICS COMMUNICATIONS, 2010, 105-106 : 499 - 501
[26] Ab Initio Study on the Geometries and Reaction Activities of HPXF (X = Li, Na)
Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao, 4 (621):
[27] Ab initio study on the geometries and reaction activities of HPXF (X=Li, Na)
Wang, YX
Deng, CH
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 1998, 19 (04): : 617 - 621
[28] Surface structure of liquid Li and Na:: An ab initio molecular dynamics study -: art. no. 085501
González, DJ
González, LE
Stott, MJ
PHYSICAL REVIEW LETTERS, 2004, 92 (08)
[29] Ab initio study of a quasiperiodic Na monolayer on a five-fold i-Al-Pd-Mn surface
Krajci, M.
Hafner, J.
PHILOSOPHICAL MAGAZINE, 2007, 87 (18-21) : 2981 - 2988
[30] Li adsorption, hydrogen storage and dissociation using monolayer MoS2: an ab initio random structure searching approach
Putungan, Darwin Barayang
Lin, Shi-Hsin
Wei, Ching-Ming
Kuo, Jer-Lai
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (17) : 11367 - 11374

← 1 2 3 4 5 →