Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates Academic Article

abstract

• AbstractWe use density functional theory to investigate the interactions of Li+ and aliphatic carbonates such as ethylene carbonate and three linear carbonates (dimethyl, diethyl, and ethyl methyl), and the reductive decomposition mechanisms of these carbonates. On the basis of theoretical results and analyses, some phenomena relevant to the formation of a solid electrolyte interphase layer at the electrode surface of lithium ion batteries are well explained. This study also illustrates that theoretical analyses and calculations are able to provide useful insights into the design of components for modern power systems. 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

authors

• Balbuena, Perla

published proceedings

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

• Wang, Y. X., & Balbuena, P. B.

citation count

• 68

complete list of authors

• Wang, YX||Balbuena, PB

publication date

• January 2005

publisher

• Wiley  Publisher

keywords

• Density Functional Theory
• Diethyl Carbonate
• Dimethyl Carbonate
• Ethyl Methyl Carbonate
• Lithium Ion Battery

Digital Object Identifier (DOI)

• 10.1002/qua.20466

start page

• 724

end page

• 733

volume

• 102

issue

• 5

URL

• http://dx.doi.org/10.1002/qua.20466