Li ion batteries based on intercalation cathodes are the most successful portable, rechargeable batteries today.  However, there continues to be a need for further improvement in certain important characteristics, including energy density and cost.  Recently, alternative cathodes, including Li-air and functionalized carbon, have been proposed.  These cathodes rely on surface-mediated processes for energy conversion, i.e. O2 reduction/evolution reactions and Li-redox reactions.  To shed light on the nature of the active surface sites, first-principles based studies have been carried out on the electrochemical activity of metals and carbon structures for the ORR and redox reactions.  The intrinsic ORR activity of metals is limited by the initial reduction step and forms a volcano trend against oxygen adsorption energy.  The type of functional group and the local structure are both crucial to the Li-redox activity of carbon.  Our findings shed light on the ingredients and structural motifs desirable in these alternative Li cathodes.

Theoretical investigation of cathode catalysts for alternative Li batteries

245th National Meeting (2013)

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