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Quantum chemical methods have been used to study reduction mechanisms of ethylene carbonate ͑EC͒, propylene carbonate ͑PC͒, and vinylethylene carbonate ͑VEC͒, in electrolyte solutions. The feasibility of direct two-electron reduction of these species was assessed, and no barrier to reaction was found for the formation of Li 2 CO 3 and 1,4-butadiene from VEC. In contrast EC and PC have barriers to reaction on the order of 0.5 eV. The ready formation of Li 2 CO 3 when VEC is reduced may explain why it acts as a good passivating agent in lithium-ion cells.

The submitted manuscript has been created by the University of Chicago as Operator of Argonne National Laboratory ("Argonne") under Contract No. W-3 I-109-ENG-38 with the U.S. Department of Energy. The U.S. Government retains for itself, and others acting on its behalf, a paid-up, nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government.

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