There is increasing evidence that the electronic structure and morphology of lithium peroxide plays a critical role in the charge and discharge chemistries 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 electronic properties characterized by spin densities on surface oxygen pairs that are unique from bulk lithium peroxide. The spin is suggested to play a role in electron transfer processes needed for the electrochemical processes involved in Li-air batteries. The results are compared to experimental studies of the magnetic properties of lithium peroxide.

Electronic structure of lithium peroxide clusters and implications for charge transfer in lithium-air batteries

244th National Meeting (2012)

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