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Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects

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Title: Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects
Authors: Han, Young-Kyu1 ykhan@lgchem.com, Jung, Jaehoon1, Yu, Sunghoon2, Lee, Hochun3 dukelee@kumoh.ac.kr
Source: Journal of Power Sources. Feb2009, Vol. 187 Issue 2, p581-585. 5p.
Subjects: Lithium-ion batteries, Battery additives, Electrolytes, High voltages, Ionization (Atomic physics), Oxidation, Potential theory (Physics), Density functionals
Abstract: 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 0.08V and the maximum deviation is 0.15V. The molecules exhibiting high E ox (>4.5V) show one of the following two features: (1) IP>7.70eV or (2) IP<7.70eV 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. [Copyright &y& Elsevier]
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Database: Engineering Source
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Abstract: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 0.08V and the maximum deviation is 0.15V. The molecules exhibiting high E ox (>4.5V) show one of the following two features: (1) IP>7.70eV or (2) IP<7.70eV 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. [Copyright &y& Elsevier]
ISSN:03787753
DOI:10.1016/j.jpowsour.2008.10.137