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

Investigation of physicochemical and electronic properties of polyethylene oxide (PEO) and polyvinylpyrrolidone (PVP) blended solid polymer electrolyte incorporated with sodium perchlorate (NaClO 4 ) as ion-conducting species has been carried out using first-principle Study. A proficient approach is...

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Bibliographic Details
Published in:Polymer bulletin (Berlin, Germany) Germany), 2022-07, Vol.79 (7), p.4999-5018
Main Authors: Gupta, Shivani, Gupta, Abhishek Kumar, Pandey, B. K.
Format: Article
Language:English
Subjects:
Batteries
Characterization and Evaluation of Materials
Charge density
Charge distribution
Chemical bonds
Chemistry
Chemistry and Materials Science
Complex Fluids and Microfluidics
Crystal structure
Density functional theory
Density of states
Electrolytes
Electronic properties
Energy storage
First principles
Flexibility
Ion currents
Lithium
Organic Chemistry
Original Paper
Physical Chemistry
Polyethylene oxide
Polymer blends
Polymer Sciences
Polymers
Polyvinyl chloride
Polyvinylpyrrolidone
Qualitative analysis
Simulation
Sodium
Sodium perchlorate
Soft and Granular Matter
Software
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Summary:Investigation of physicochemical and electronic properties of polyethylene oxide (PEO) and polyvinylpyrrolidone (PVP) blended solid polymer electrolyte incorporated with sodium perchlorate (NaClO 4 ) 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-NaClO 4 ) 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.
ISSN:0170-0839
1436-2449
DOI:10.1007/s00289-021-03724-8