期刊
JOURNAL OF POWER SOURCES
卷 307, 期 -, 页码 231-243出版社
ELSEVIER
DOI: 10.1016/j.jpowsour.2015.12.120
关键词
Natural abundance O-17 and Li-6 NMR; Molecular modeling studies; Electrolytes; Lithium bis(fluorosulfonyl)imide; 1,2-Dimethoxyethane; Solvation structure
资金
- Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences (BES)
- U.S. Department of Energy's (DOE's) Office of Electricity Delivery and Energy Reliability [57558]
- DOE's Office of Biological and Environmental Research (BER)
- Department of Energy [DE-AC05-76RLO1830]
Natural abundance O-17 and Li-6 NMR experiments, quantum chemistry and molecular dynamics studies were employed to investigate the solvation structures of Li+ at various concentrations of LiFSI in DME electrolytes. It was found that the chemical shifts of both O-17 and Li-6 changed with the concentration of LiFSI, indicating the changes of solvation structures with concentration. For the quantum chemistry calculations, the coordinated cluster LiFSI(DME)(2) forms at first, and its relative ratio increases with increasing LiFSI concentration to 1 M. Then the solvation structure LiFSI(DME) become the dominant component. As a result, the coordination of forming contact ion pairs between Li+ and FSI- ion increases, but the association between Li+ and DME molecule decreases. Furthermore, at LiFSI concentration of 4 M the solvation structures associated with Li+(FSI-)(2)(DME), Li-2(+)(FSI-)(DME)(4) and (LiFSI)(2)(DME)(3) become the dominant components. For the molecular dynamics simulation, with increasing concentration, the association between DME and Li+ decreases, and the coordinated number of FSI- increases, which is in perfect accord with the DFT results. (C) 2015 Published by Elsevier B.V.
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