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Electrochemical stability of ether based salt-in-polymer based electrolytes: Computational investigation of the effect of substitution and the type of salt
- Source :
- Journal of Power Sources. 393:204-210
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- The electrochemical stability window (EW) of polyether based salt-in-polymer electrolytes was investigated using density functional theory (DFT) calculations. The electrolyte systems investigated consisted of polyethylene oxide (PEO) in either lithium-bis(trifluoromethanesulfonyl)imide (LiTFSI) or lithium-hexafluorophosphate (LiPF6) salt and the EW was determined by performing calculations of reduction and oxidation potentials of isolated ethylene oxide (EO) oligomer and the respective salt species in a continuum solvent. The simulations suggest that the cathodic limit of the polymer-salt system is defined by the reduction potential of the salt anion and that both salt anions considered are unstable against Li anode. The anodic limit is defined by EO and it is stable against most commercial cathodes. Including explicit salt molecules in the calculations shows that the predicted EW is changed by ∼0.4 V. The calculations further reveal that the EW is dependent on the type of the salt molecule. Perfluoropolyether, a perfluorinated analog of PEO that has lower reduction potential and higher oxidation potential in isolation as compared to PEO, improved both oxidation and reduction stability of the polymer-salt system. Substitution of other functional groups to PEO improved the electrochemical stability to potentially accommodate higher voltage window requirements.
- Subjects :
- chemistry.chemical_classification
Materials science
Ethylene oxide
Renewable Energy, Sustainability and the Environment
Inorganic chemistry
Energy Engineering and Power Technology
02 engineering and technology
Polymer
Electrolyte
010402 general chemistry
021001 nanoscience & nanotechnology
Electrochemistry
01 natural sciences
Redox
0104 chemical sciences
Solvent
chemistry.chemical_compound
chemistry
Density functional theory
Electrical and Electronic Engineering
Physical and Theoretical Chemistry
0210 nano-technology
Imide
Subjects
Details
- ISSN :
- 03787753
- Volume :
- 393
- Database :
- OpenAIRE
- Journal :
- Journal of Power Sources
- Accession number :
- edsair.doi...........a0242e4387f843d5cc80ff6e8c6f50c4