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Solvation effects play a major role in determining the cycling characteristics of the non-aqueous rechargeable Li-air battery. We use a mixed cluster/continuum solvent model with varying number of explicit solvent molecules (n = 4–10) to calculate the solvation free energies ( $$ \Updelta G_{\text{solv}}^{*} $$ ) of Li+ and O2− ions and neutral LiO2, Li2O2, LiO, and Li2O species in acetonitrile...
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