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Structure of lithium peroxide



Eric L. Shirley, Maria K. Chan, Naba Karan, Mahalingam Balasubramanian, Yang Ren, Jeffrey P. Greeley, Timothy T. Fister


The reliable identification of lithium oxides species, especially lithium peroxide (Li2O2), is of vital importance to the study of Li-air batteries. Previous x-ray diffraction studies of Li2O2 resulted in the proposal of two disparate structures by Féher and Föppl. In this Letter, we determine between these Li2O2 structures using a combination of the following x-ray and first principles techniques: (i) hard x-ray diffraction (XRD); (ii) comparisons of the measured non-resonant inelastic x-ray scattering (NIXS) spectra with those computed from first principles using the Bethe-Salpeter equation (BSE); and (iii) comparison of thermochemistry data with the formation enthalpies obtained from density functional theory (DFT) calculations using a hybrid functional. All three approaches result in the identification of Föppl’s proposal as the more appropriate structure for Li2O2. The measured and computed spectra and data presented in this Letter are of utility as benchmarks for future characterization of Li2O2.
Journal of Physical Chemistry Letters


Bethe-Salpeter equation, crystal structure, lithium peroxide, Li-air battery, x-ray


Shirley, E. , Chan, M. , Karan, N. , Balasubramanian, M. , Ren, Y. , Greeley, J. and Fister, T. (2011), Structure of lithium peroxide, Journal of Physical Chemistry Letters, [online], (Accessed February 22, 2024)
Created September 12, 2011, Updated June 2, 2021