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The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods

Cited 37 time in Web of Science Cited 39 time in Scopus
Authors

Seo, Dong-Hwa; Kim, Hyungjun; Kim, Haegyeom; Goddard, William A., III; Kang, Kisuk

Issue Date
2011-12
Publisher
Royal Society of Chemistry
Citation
Energy and Environmental Sciences, Vol.4 No.12, pp.4938-4941
Abstract
In this communication, we use first-principles based multi-level computational methods to predict the crystal structure of Li4C6O6, the key intermediate material that can be oxidized to Li2C6O6 or reduced to Li6C6O6. This predicted structure leads to an X-ray diffraction (XRD) pattern in good agreement with experiment, validating the predicted structure. With this structure in hand one can proceed to determine details for the electrochemical properties of these organic electrodes (chemical potential for Li ion as a function of loading and the mechanism for the lithiation/delithiation process) useful in designing optimum systems.
ISSN
1754-5692
URI
https://hdl.handle.net/10371/165168
DOI
https://doi.org/10.1039/c1ee02410h
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