1 publication

• Published Ahead of print Open access Article 20 Jun 2023

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

  By 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 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 …

  Published in Journal of Nanoscience, NanoEngineering & Applications Read article →