Unlocking the true energy capabilities of lithium-ion batteries has been mainly limited by the low capacity associated with intercalation and conversion reactions at the positive electrodes. However, these problems can potentially be overcome by allowing lithium to react directly with oxygen from the atmosphere in a lithium-air battery (Li-O2 battery). For Li-O2 batteries, the primary discharge products are mainly the lithium oxide compounds (e.g. Li2O and Li2O2), and the properties of these compounds influence the kinetics, thermodynamics, and electrochemistry at the cathodes. To obtain a better understanding of their basic properties at the atomistic level, we have undertaken a theoretical investigation based on Density Functional Theory (DFT).  First, we discuss the electronic and thermodynamic properties of bulk crystalline lithium oxide system (i.e. Li2O, Li2O2). Second, we consider the effects of the finite dimensions and compare the bulk oxide properties with those of the low energy crystalline surfaces and nanoparticles. To conclude, we disucss the implications of these results for practical Li-O2 batteries.

Density functional investigation of the lithium oxides system for Li-O<sub>2</sub>-batteries

243rd National Meeting (2012)

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Density functional investigation of the lithium oxides system for Li-O2-batteries

Density functional investigation of the lithium oxides system for Li-O₂-batteries