The successful development of Li-air (oxygen) batteries would significantly increase the possibility of extending the range of electric vehicles due to their potentially high gravimetric density. There is increasing evidence that the electronic structure and morphology of lithium peroxide formed during discharge, as well as electrolyte stability, play a critical role in Li-air batteries. The exact morphology of the lithium peroxide formed during discharge has not been determined yet, but the growth likely involves nanoparticles and possibly agglomerates of nanoparticles.  In this paper we report on density functional and coupled cluster calculations of small lithium peroxide clusters up to tetramer in size and density functional calculations of lithium peroxide nanoparticles of up to 1000 atoms in size. The lithium peroxide nanoparticles have structural and electronic properties that are unique from bulk lithium peroxide and we use these results to help to understand new experimental results for Li-air batteries. In addition, we discuss computational studies of the stability of ether-based electrolytes on charge and discharge in relation  to experiments.

Electronic structure of lithium peroxide nanoparticles  and their relevance to lithium-air batteries

243rd National Meeting (2012)

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