Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries

Year : 2021 | Volume : | Issue : 3 | Page : 18-25
By

    Jyoti Singh

  1. Abhishek Kumar Gupta

  2. Sarvesh Kumar Gupta

  3. Shivani Gupta

  4. Ramesh Kumar Arya

  5. Amarjeet Yadav

  1. Student, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  2. Assistant Professor, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  3. Research Scholar, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  4. Research Scholar, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  5. Research Scholar, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  6. Post-Doc Fellow, Department of Physics, Babasaheb Bhimrao Ambedkar University, Lucknow, Uttar Pradesh, India

Abstract

Density Functional Theory (DFT) is very useful method to study the geometrical, electronic, and other important properties of molecules. Parameters and required data of Poly(vinylidene fluoride-co- hexachloropropylene) (PVDF-HFP), lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polymer electrolyte (PVDF-HFP + LiTFSI) are calculated with the B3LYP functional and 6-31+G(d,p) and 6- 31++G(d,p) basis sets using Gaussian03. The optimized geometry, total energy, ionization potential, electron affinity, energy gap, and electronegativity were calculated. In result, the energy gap decreases while electron affinity increases of polymer electrolyte. Mulliken Charge distribution analysis done. IR studies shows the dominating nature of PVDF-HFP.

Keywords: DFT, HOMO-LUMO, Ionization Potential, Electron Affinity, Bandgap

[This article belongs to Journal of Nanoscience, NanoEngineering & Applications(jonsnea)]

How to cite this article: Jyoti Singh, Abhishek Kumar Gupta, Sarvesh Kumar Gupta, Shivani Gupta, Ramesh Kumar Arya, Amarjeet Yadav Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries jonsnea 2021; 11:18-25
How to cite this URL: Jyoti Singh, Abhishek Kumar Gupta, Sarvesh Kumar Gupta, Shivani Gupta, Ramesh Kumar Arya, Amarjeet Yadav Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries jonsnea 2021 {cited 2021 Jul 15};11:18-25. Available from: https://journals.stmjournals.com/jonsnea/article=2021/view=91615/

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Regular Issue Open Access Article
Volume 11
Issue 3
Received May 27, 2021
Accepted June 20, 2021
Published July 15, 2021
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