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

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Abstract

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.

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Acknowledgements

Financial support in the form of research initiation grant (No.- RIG/975/2018) provided by TEQIP (III), the Madan Mohan Malaviya University of Technology, to the authors is acknowledged. Fruitful discussion with Prof. Mohan Lal Verma and Dr Rachna Singh, Shri Shankaracharya Technical Campus Bhilai, CG is acknowledged. Also helpful discussion with my colleagues is acknowledged.

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  1. Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, (U. P.), India, 273010

    Shivani Gupta, Abhishek Kumar Gupta & B. K. Pandey

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  1. Shivani Gupta
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Gupta, S., Gupta, A.K. & Pandey, B.K. First-principle study on ionic pair dissociation in PEO-PVP-NaClO4 blend for solid polymer electrolyte. Polym. Bull. 79, 4999–5018 (2022). https://doi.org/10.1007/s00289-021-03724-8

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