Open AccessIntercalation of Li Atoms in a SnS2 Anode of Battery: ab initio Calculation
Author(s) -
Yu. O. Prikhozha,
Р. М. Балабай
Publication year - 2019
Publication title -
fìzika ì hìmìâ tverdogo tìla
Language(s) - English
Resource type - Journals
eISSN - 2309-8589
pISSN - 1729-4428
DOI - 10.15330/pcss.20.2.120-126
Subject(s) - pseudopotential , ab initio , materials science , valence electron , density functional theory , metal , ab initio quantum chemistry methods , electron , valence (chemistry) , atomic physics , electron density , intercalation (chemistry) , molecular physics , condensed matter physics , chemistry , computational chemistry , molecule , inorganic chemistry , physics , organic chemistry , quantum mechanics , metallurgy
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.