Issues

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2021

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vol. 19 /

Issue 2

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Yu. Prikhozha, R. Balabai
«The Comparison of Intercalation of Na and Li Atoms in Nanostructured SnS\(_2\) Anode of Battery: ab initio Calculation»
0273–0280 (2021)

PACS numbers: 66.30.Pa, 68.43.Bc, 71.15.Dx, 71.15.Mb, 71.20.Tx, 73.20.At, 73.21.Ac

Applying the methods of the electron-density functional and ab initio pseudopotential, the computational experiment is carried out, using the author’s software complex on atomic models that correctly reproduced the 2D-layer structure of tin chalcogenides with intercalated Na and Li atoms. We obtain the spatial distributions of the valence electrons’ density, the energy reliefs of migration of the Na and Li atoms in the nanostructured SnS\(_2\) interlayer under various degrees of filling of the interlayers with metal atoms. As established, the motion of the Na and Li atoms is accompanied by the overcoming of energy barriers. Barriers depend on the degree of filling of the nanostructured SnS\(_2\) interlayer with metal atoms. The optimum filling of the SnS\(_2\) interlayer with the Na and Li atoms in percentage of 75% is determined, at which the motion of the Na and Li atoms is accompanied by the least energy losses. The processes occurring inside the SnS\(_2\) layer during the migration of the Na and Li atoms are determined by the interaction of metal atoms with each other, which are filling the layer, as well as by the interactions of the Na and Li atoms with a surface SnS\(_2\) layer consisting of sulphur atoms. The distributions of the valence electrons’ density, the energy barriers for migration of the Na and Li atoms in the intermediate SnS\(_2\) layer are compared.

Keywords: anode of battery, Na and Li atoms, nanostructured SnS\(_2\) films, electron density functional, ab initio pseudopotential, energy reliefs of migration

https://doi.org/10.15407/nnn.19.02.273

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