Theoretical studies of the reduction of ethylene carbonate

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 meth ods. The reduction reaction leads to open-chain anion products. The two-ele ctron transfer reduction mechanism forming carbonate and ethylene di-carbon ate radical anions is thermodynamically feasible. The first electron transf er is the rate-determining step. Further reaction of the carbonate ion with lithium ion or with another ethylene carbonate molecule yields Li2CO3 as t he most probable product, with lithium ethylene di-carbonate most likely to be present at high solvent concentrations. (C) 2000 Elsevier Science B.V. All rights reserved.