First-principle study on ionic pair dissociation in PEO-PVP-NaClO4 blend for solid polymer electrolyte.
- Resource Type
- Article
- Authors
- Gupta, Shivani; Gupta, Abhishek Kumar; Pandey, B. K.
- Source
- Polymer Bulletin. Jul2022, Vol. 79 Issue 7, p4999-5018. 20p.
- Subject
- *SOLID electrolytes
*POLYELECTROLYTES
*POLYMER blends
*POLYETHYLENE oxide
*IONIC crystals
*IONIC conductivity
- Language
- ISSN
- 0170-0839
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. [ABSTRACT FROM AUTHOR]