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

Authors

  • Jyoti Singh Student, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  • Abhishek Kumar Gupta Assistant Professor, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  • Sarvesh Kumar Gupta Research Scholar, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  • Shivani Gupta Research Scholar, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  • Ramesh Kumar Arya Research Scholar, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh, India
  • Amarjeet Yadav Post-Doc Fellow, Department of Physics, Babasaheb Bhimrao Ambedkar University, Lucknow, Uttar Pradesh, India

Keywords:

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

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 fluorideco- 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.

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Published

2021-07-15

Issue

Vol. 11 No. 3 (2021)

Section

Research Article