First-principle study on ionic pair dissociation in PEO-PVP-NaClO4 blend for solid polymer electrolyte

被引：14

作者：

Gupta, Shivani ^{[1
]}

Gupta, Abhishek Kumar ^{[1
]}

Pandey, B. K. ^{[1
]}

机构：

[1] Madan Mohan Malaviya Univ Technol, Dept Phys & Mat Sci, Gorakhpur 273010, UP, India

来源：

POLYMER BULLETIN | 2022年 / 79卷 / 07期

关键词：

First principle; Solid polymer electrolyte; SIESTA; DOS; PDOS; AB-INITIO CALCULATIONS; DENSITY-FUNCTIONAL THEORY; SALT CONCENTRATION; 1ST PRINCIPLE; SIESTA METHOD; CONDUCTIVITY; STABILITY; TRANSPORT; LIQUID; BATTERY;

D O I：

10.1007/s00289-021-03724-8

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Investigation of physicochemical and electronic properties of polyethylene oxide (PEO) and polyvinylpyrrolidone (PVP) blended solid polymer electrolyte incorporated with sodium perchlorate (NaClO4) as ion-conducting species has been carried out using first-principle Study. A proficient approach is proposed to analyse the conductive mechanism of electrolytes, based on density functional theory. Density of states (DOS) and projected density of states (PDOS) analysis provides a quantitative explanation of the electronic bandgap of the polymer-polymer (PEO-PVP) and polymer-salt (PEO-PVP-NaClO4) system. The bonding characteristic and charge distributions determined by charge density plot and crystal orbital overlap population analysis show to have a strong qualitative correlation with the ionic conductivity in solid polymer electrolyte.

引用

页码：4999 / 5018

页数：20