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

Jyoti Singh, Abhishek Kumar Gupta, Sarvesh Kumar Gupta, Shivani Gupta, Ramesh Kumar Arya, Amarjeet Yadav

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.


Keywords


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

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References


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