Feb 27, 2020 · 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.

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...

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). In these calculations, we modeled the PEO as tetraglyme, which has five oxygens and is terminated by methyl groups.

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 25, 2023 · The PEO/PVDF–HFP/LLZTO CSPE possesses a high lithium-ion transference number of 0.47, a high ionic conductivity of 2.65 × 10 –4 S cm –1, a wide electrochemical window of 5.55 V vs Li + /Li, and effective inhibition of lithium dendrite growth for 1000 h with a current density of 0.10 mA cm –2.

Jan 17, 2025 · To determine the global minimum configuration of (PEO) 8, we performed optimization using density functional theory (DFT) with the B3LYP/6-311G basis set. Multiple initial conformations were explored, and the lowest energy structure was selected as the global minimum for our calculations.

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 optimized PEO/PVA/Li + system calculated by DFT was confirmed by comparing the calculated FT-IR spectra. The minimum energy was reached when Li + ion interacts with two oxygen atoms from hydroxyl groups of the PVA chain and one oxygen atom from the ether group of the PEO chain.

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. MD simulation was used to simulate ion diffusion processes, while DFT calculation was used to calculate intermolecular interactions.

Abstract: The effect of blending on the electronic properties of sodium carboxymethyl cellulose (CMC) and polyethylene oxide (PEO) was studied theoretically using density functional theory (DFT). The CMC and PEO structures were first optimized individually, then were optimized at different blending ratios.