Open AccessIntercalation of Li Atoms in TaSe2 Film's Anode with LiClO4/PEO Polymer Electrolyte: First Principles Calculation
Author(s) -
Yu. O. Prikhozha,
Р. М. Балабай
Publication year - 2022
Publication title -
fìzika ì hìmìâ tverdogo tìla
Language(s) - English
Resource type - Journals
eISSN - 2309-8589
pISSN - 1729-4428
DOI - 10.15330/pcss.23.1.165-171
Subject(s) - anode , electrolyte , pseudopotential , materials science , polymer , intercalation (chemistry) , valence (chemistry) , electron , inorganic chemistry , chemistry , atomic physics , composite material , electrode , organic chemistry , physics , quantum mechanics
Using the methods of electron density functional and pseudopotential from the first principles, the total energy, energy reliefs and migration barriers of Li atoms in the interlayer space of layers of anode material made of 2H-TaSe2, 2H-TaSe2 with molecules of polymer electrolytes LiClO4, PEO and LiClO4/PEO, charges on Se atoms limit the interlayer space2H-TaSe2, spatial distributions of valence electron density and their cross sections.