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N2.03 - Charge Transport Mechanisms in Lithium Peroxide 
Date/Time:
April 22, 2014   9:00am - 9:15am
 
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The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to predict the concentrations, mobilities, and conductivities of various charge carriers and intrinsic defects in Li2O2. We compare transport rates within the baseline case of (pristine) bulk Li2O2, at selected low-energy surfaces, and within amorphous phases. While transport within the bulk is predicted to be low, higher concentrations of charge carriers at both surfaces and within amorphous regions are shown to enhance conductivity in the vicinity of these features. Our calculations reveal that changes in the charge state of O2 dimers controls the defect chemistry and conductivity of Li2O2. More generally, we describe how the presence of a species that can change charge state - e.g., O2 dimers in alkaline metal-based peroxides - may impact rechargeability in metal-air batteries.
 


 
 
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