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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2023, Volume 118, Issue 9, Pages 683–688
DOI: https://doi.org/10.31857/S1234567823210097 (Mi jetpl7079) 		 
CONDENSED MATTER

Ab initio study of the adsorption of Li and Na on the surface of a MgCl$_2$ monolayer

S. V. Ustyuzhaninaa, A. A. Kistanovab

a Institute of Metals Superplasticity Problems, Russian Academy of Science, Ufa, 450001 Russia
b Laboratory of Metals and Alloys Under Extreme Impacts, Ufa University of Science and Technology, Ufa, 450076 Russia
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DOI: https://doi.org/10.31857/S1234567823210097
Abstract: Ab initio calculations have been performed to study the dynamic stability of a new MgCl$_2$ monolayer and the formation of point defects in it. The possibility of using the MgCl$_2$ 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 MgCl$_2$ monolayer with respect to Li and Na atoms. The results obtained in this work indicate that the MgCl$_2$ monolayer is a promising material for application in Li- and Na-ion batteries.
Funding agency Grant number
Russian Science Foundation 23-73-01001
A.A. Kistanov acknowledges the support of the Russian Science Foundation (project no. 23-73-01001, https://rscf.ru/project/23-73-01001/).
Received: 14.08.2023
Revised: 04.10.2023
Accepted: 05.10.2023
English version:
Journal of Experimental and Theoretical Physics Letters, 2023, Volume 118, Issue 9, Pages 670–675
DOI: https://doi.org/10.1134/S0021364023602592
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: S. V. Ustyuzhanina, A. A. Kistanov, “Ab initio study of the adsorption of Li and Na on the surface of a MgCl$_2$ monolayer”, Pis'ma v Zh. Èksper. Teoret. Fiz., 118:9 (2023), 683–688; JETP Letters, 118:9 (2023), 670–675
Citation in format AMSBIB
\Bibitem{UstKis23}
\by S.~V.~Ustyuzhanina, A.~A.~Kistanov
\paper Ab initio study of the adsorption of Li and Na on the surface of a MgCl$_2$ monolayer
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2023
\vol 118
\issue 9
\pages 683--688
\mathnet{http://mi.mathnet.ru/jetpl7079}
\crossref{https://doi.org/10.31857/S1234567823210097}
\edn{https://elibrary.ru/ptdeba}
\transl
\jour JETP Letters
\yr 2023
\vol 118
\issue 9
\pages 670--675
\crossref{https://doi.org/10.1134/S0021364023602592}
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