期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 3, 页码 364-371出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b09692
关键词
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资金
- Core Research for Evolutional Science and Technology (CREST) program of the Japan Science and Technology Agency (JST)
- Strategic Programs for Innovative Research (SPIRE)/the Computational Materials Science Initiative (CMSI)
- World Premier Research Center Initiative (WEI) by the MEXT of Japan
- Grants-in-Aid for Scientific Research [26105010, 15K21719, 26105001] Funding Source: KAKEN
To clarify the microscopic effects of solvents on the formation of the Li+-O-2(-) process of a Li-O-2 battery, we studied the kinetics and thermodynamics of these ions in dimethyl sulfoxide (DMSO) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)-imide (EMI-TFSI) using classical molecular dynamics simulation. The force field for ions solvents interactions was parametrized by force matching first-principles calculations. Despite the solvation energies of the ions are similar in both solvents, their mobility is much higher in DMSO. The free-energy profiles also confirm that the formation and decomposition rates of Li+-O-2(-) pairs are greater in DMSO than in EMI-TFSI. Our atomistic simulations point out that the strong structuring of EMI-TFSI around the ions is responsible for these differences, and it explains why the LiO2 clusters formed in DMSO during the battery discharge are larger than those in EMI-TFSI. Understanding the origin of such properties is crucial to aid the optimization of electrolytes for Li-O-2 batteries.
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