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

被引：0
|
作者：
S. V. Ustiuzhanina
A. A. Kistanov
机构：
[1] Institute of Metals Superplasticity Problems,
[2] Russian Academy of Science,undefined
[3] Laboratory of Metals and Alloys Under Extreme Impacts,undefined
[4] Ufa University of Science and Technology,undefined
来源：
JETP Letters | 2023年 / 118卷
关键词：
D O I：
暂无
中图分类号：
学科分类号：
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：5
相关论文
共 50 条
  • [31] Modification of response properties of the Be(0001) surface upon adsorption of a potassium monolayer: An ab initio calculation
    Silkin, V. M.
    Chulkov, E. V.
    Echeverry, J. P.
    Echenique, P. M.
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2010, 247 (08): : 1849 - 1857
  • [32] Ab initio study of the dissociative adsorption of H2 on the Pd(110) surface
    Cent Natl de la Recherche, Scientifique, Villeurbanne, France
    Surface Science, 1998, 412-413 (03): : 518 - 526
  • [33] Ab initio simulated Van Hove correlation function for time-resolved local dynamics in molten MgCl2
    Banerjee, Shubhojit
    Chahal, Rajni
    Ivanov, Alexander S.
    Roy, Santanu
    Bryantsev, Vyacheslav S.
    Shinohara, Yuya
    Lam, Stephen T.
    JOURNAL OF MOLECULAR LIQUIDS, 2024, 412
  • [34] Ab initio study of the dissociative adsorption of H2 on the Pd(110) surface
    Ledentu, V
    Dong, W
    Sautet, P
    SURFACE SCIENCE, 1998, 412-13 : 518 - 526
  • [35] Adsorption of water vapor on MgCl2 x 6H2O salt surface
    Bedjanian, Yuri
    Loukhovitskaya, Ekaterina
    ATMOSPHERIC ENVIRONMENT, 2011, 45 (14) : 2373 - 2378
  • [36] Ab initio study of the adsorption and desorption of Se on the Si(001) surface
    Çakmak, M
    Srivastava, GP
    Ellialtioglu, S
    Çolakoglu, K
    SURFACE SCIENCE, 2002, 507 : 29 - 33
  • [37] Ab initio study of molecular oxygen adsorption on Pu (111) surface
    Huda, MN
    Ray, AK
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 105 (03) : 280 - 291
  • [38] An ab initio study of adsorption of alanine on the chiral calcite(2131) surface
    Asthagiri, A.
    Hazen, R. M.
    MOLECULAR SIMULATION, 2007, 33 (4-5) : 343 - 351
  • [39] AB-INITIO STUDY OF OXYGEN ADSORPTION ON PDZN(111) SURFACE
    Otani, Yusuke
    Yamaguchi, Kotaro
    Nozawa, Kazuki
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2019, 75 : E316 - E316
  • [40] Ab-initio study of the adsorption of acetylene on Si(001) surface
    Pulci, O
    Silvestrelli, PL
    Palummo, M
    Ancilotto, F
    Del Sole, R
    PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 0, NO 8, 2003, 0 (08): : 2997 - 3001
12345