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Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects
- Authors
- Han, Young-Kyu; Jung, Jaehoon; Yu, Sunghoon; Lee, Hochun
- Issue Date
- 15-Feb-2009
- Publisher
- ELSEVIER
- Keywords
- Lithium-ion battery; Overcharge protection; Electrolyte additive; Density functional theory; Oxidation potential; Ionization potential
- Citation
- JOURNAL OF POWER SOURCES, v.187, no.2, pp 581 - 585
- Pages
- 5
- Journal Title
- JOURNAL OF POWER SOURCES
- Volume
- 187
- Number
- 2
- Start Page
- 581
- End Page
- 585
- ISSN
- 0378-7753
1873-2755
- Abstract
- Calculations are made of the ionization potential (IP) and the oxidation potential (E-ox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated E-ox values are in close agreement with the experimental ones, where the root-mean-square deviation is 0.08 V and the maximum deviation is 0.15 V. The molecules exhibiting high E-ox (>4.5V) show one of the following two features: (1) IP > 7.70 eV or (2) IP < 7.70 eV with a relatively large molecule size. Consideration of bulk solvent effects, in particular the electrostatic attraction between solute and solvent, is crucial in determining E-ox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs. (C) 2008 Elsevier B.V. All rights reserved.
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