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

✍ Scribed by Young-Kyu Han; Jaehoon Jung; Sunghoon Yu; Hochun Lee

• Book ID: 104025440
• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 517 KB
• Volume: 187
• Category: Article
• ISSN: 0378-7753
• DOI: 10.1016/j.jpowsour.2008.10.137

✦ Synopsis

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 rootmean-square deviation is 0.08 V and the maximum deviation is 0.15 V. The molecules exhibiting high E ox (>4.5 V) 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.