Dec 23, 2022 · Polyethylene oxide (PEO) based polymer electrolytes have been widely studied due to its easy fabrication and flexibility 4. It is demonstrated that Li-ions can migrate via the vibration of...

Calculation of the electronic structure of the crystalline PEO was performed through standard dispersion corrected DFT, for details see ESI. † Investigation of the orbitals show that the conduction states are interchain states.

Jan 17, 2025 · The band gap of the polymer electrolyte (PEO) 8 -LiFSI system has been quantitatively examined by the HOMO–LUMO concept. It is verified that (PEO) 8 exhibits insulator properties with a wide band gap of 6.27 eV, whereas the bandgap of (PEO) 8 …

Aug 19, 2021 · By studying a polyethylene oxide (PEO)/Li 10 GeP 2 S 12 (LGPS) composite electrolyte as an exemplary system, the composition-dependent Li-ion conduction mechanism and the compatibility against the lithium metal electrode are investigated, and broader insights into composition considerations for the fabrication of polymer/ceramic composites will ...

Oct 27, 2021 · To help validate the proposed mechanisms, we used density functional theory (DFT) methods to examine possible reactions of Li atoms with PEO (see Experimental Section for details).

Jan 14, 2005 · In the present paper, we applied both 13 C and 1 H NMR spectroscopy to characterize interactions and local structure separately in the crystalline and amorphous phases of the PEO/LiCF 3 SO 3 semicrystalline polymer electrolyte at room temperature, focusing our attention mainly on PEO.

Mar 15, 2021 · The interaction between Li + ion with PVA and PEO chain was modeled using density functional theory (DFT) calculation. One Li + ion was placed between a short-chain PVA and a short-chain PEO.

Nov 11, 2023 · In this work, we combined MD simulation and DFT calculation to study the effect of anion size and salt concentration on ion transport in PEO-based SPEs at high temperatures.

This work uses the first principle method to investigate the structural and optoelectronic properties of a polyethylene oxide (PEO)-based solid polymer electrolyte including lithium salt (LiFSI) as an ion-conducting species.

Jul 2, 2024 · This work uses the first principle method to investigate the structural and optoelectronic properties of a polyethylene oxide (PEO)-based solid polymer electrolyte including lithium salt (LiFSI...