Theoretical studies of the reduction of ethylene carbonate Academic Article uri icon

abstract

  • A mechanism for the reduction of ethylene carbonate proposed by D. Aurbach, M.D. Levi, E. Levi and A. Schechter [J. Phys. Chem. B 101 (1997) 2195] is analyzed using quantum ab initio and classical transition state theory methods. The reduction reaction leads to open-chain anion products. The two-electron transfer reduction mechanism forming carbonate and ethylene di-carbonate radical anions is thermodynamically feasible. The first electron transfer is the rate-determining step. Further reaction of the carbonate ion with lithium ion or with another ethylene carbonate molecule yields Li2CO3 as the most probable product, with lithium ethylene di-carbonate most likely to be present at high solvent concentrations.

author list (cited authors)

  • Li, T., & Balbuena, P. B.

citation count

  • 55

complete list of authors

  • Li, Tao||Balbuena, Perla B

publication date

  • February 2000