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• W4205140422 endingPage "1094" @default.
• W4205140422 startingPage "1085" @default.
• W4205140422 abstract "The solid electrolyte interphase (SEI) formed on graphite in highly concentrated electrolyte solutions was thoroughly characterized by a combined experimental and computational study. The comprehensive understanding revealed that a chemical composition of SEI, as well as the chemical species vulnerable to reduction, can be predicted by a profound understanding of density functional theory (DFT) calculation results of the solvates containing a counteranion. More specifically, in this study, highly concentrated LiPF6/carbonate ester electrolyte solutions were prepared by using two kinds of carbonate ester solvents to obtain quite different types of SEI and different charge/discharge behavior of graphite negative electrodes. The solvation structures were determined by Raman spectroscopy to evaluate electron affinity (EA) and LUMO of the solvates containing a PF6– anion by DFT calculations. The chemical composition of SEI was quantitatively analyzed by X-ray photoelectron spectroscopy (XPS), and the results were consistent with a prediction based on the calculation. In addition, the stability of the SEI against reduction was clarified by correlating the chemical composition with the charge/discharge behavior. These results indicate that electrolyte solutions can be efficiently designed by predicting the physicochemical properties of SEI through the more effective utilization of DFT calculations." @default.
• W4205140422 created "2022-01-25" @default.
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• W4205140422 date "2022-01-07" @default.
• W4205140422 modified "2023-09-26" @default.
• W4205140422 title "Predictive Characterization of SEI Formed on Graphite Negative Electrodes for Efficiently Designing Effective Electrolyte Solutions" @default.
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• W4205140422 doi "https://doi.org/10.1021/acsaem.1c03450" @default.
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