Nanocomposites and Nanomaterials

The Comparison of Intercalation of Na and Li Atoms in a SnS2 Anode of Battery: ab initio Calculation
Prikhozha Yu.O., Balabai R.M.
Kryvyi Rih State Pedagogical University. 54 Gagarina Ave., Kryvyi Rih-50086, Ukraine. 
E-mail: prihozhaya.yuliya93@gmail.com

During the past several decades, designing and developing nanostructures for rechargeable lithium ion batteries anodes have been regarded as an effective option to cope with the energy crisis issues [1, 2]. As we all know, the traditional commercial graphite anodes are insufficient to meet the satisfaction of next generation high-capacity energy storage devices. Tin disulfide, attract a lot of interest as Na and Li storage materials (battery electrode). Because the layered structure of battery electrode can to minimize the volume change during lithiation cycling and improve the Na and Li mobility [3]. 
Applying the methods of the functional of electronic density and ab initio pseudopotential, we carried out computational experiments, using the author's software complex [4], on atomic models that correctly reproduced the 2-D layered structure of tin chalcogenides with intercalated Na and Li atoms. The comparison distributions of the density of valence electrons, the energy barriers of migration of Na and Li atoms in the intermediate layer SnS2 are compared. 

a)	b)	c)	
Fig.1. The spatial distribution of valence electrons within a cell of a super-lattice, whose atomic basis reproduces two infinite in a plane ab of mono layer SnS2 with metal atoms in their stratum (a); cross sections by plane [110] at the level c/2 of spatial distributions of the density of valence electrons within a cell when the layer SnS2 is filled with Na (b) and Li (c) atoms at 75%
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2.	Luo P., et. all.Energy Environ. Sci.-2012.-5. -P. 5226-5230.
3.	Wang L., et. all. Phys Chem. .- 2013. – 22. – P. 8705-8709.
4.	Ab initio calculation [Electronic resource]: Internet portal. Access mode: http://sites.google.com/a/kdpu.edu.ua/calculationphysics/.