Intercalation of Li Atoms in a SnS2 Anode of Battery: ab initio Calculation

Abstract

Applying the methods of the functional of electron density and ab initio pseudopotential, we carried out computational experiments, we have obtained the spatial distributions of the density of valence electron, the energy reliefs of migration of Li atoms in the SnS2 interlayer under various degrees of filling of the interlayers spatial of metal atoms. It was established that the motion of Li atoms was accompanied by the overcoming of energy barriers. Barriers depended on the degree of filling of the SnS2 layer with metal atoms. The optimum filling of the SnS2 layer with the Li atoms in 75% was recorded at which the motion of Li atoms was accompanied by the least energy costs.

Keywords

• анод акумулятора
• атоми li
• плівки sns2
• функціонал електронної густини
• псевдопотенціал із перших принципів
• енергетичні рельєфи міграції