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Issue 12, 2011
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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

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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.

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

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Publication details

The article was received on 18 Aug 2011, accepted on 26 Sep 2011 and first published on 25 Oct 2011


Article type: Communication
DOI: 10.1039/C1EE02410H
Citation: Energy Environ. Sci., 2011,4, 4938-4941
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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

    D. Seo, H. Kim, H. Kim, W. A. Goddard and K. Kang, Energy Environ. Sci., 2011, 4, 4938
    DOI: 10.1039/C1EE02410H

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