Seo, Dong-Hwa and Kim, Hyungjun and Kim, Haegyeom and Goddard, William A. III and Kang, Kisuk (2011) The predicted crystal structure of Li_4C_6O_6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods. Energy and Environmental Science, 4 (12). pp. 4938-4941. ISSN 1754-5692 http://resolver.caltech.edu/CaltechAUTHORS:20120106-093458982
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In this communication, we use first-principles based multi-level computational methods to predict the crystal structure of Li_4C_6O_6, the key intermediate material that can be oxidized to Li_2C_6O_6 or reduced to Li_6C_6O_6. 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.
|Additional Information:||© 2011 The Royal Society of Chemistry. Received 18th August 2011, Accepted 26th September 2011. First published on the web 25 Oct 2011. This research was supported by (1) Energy Efficiency and Resources R&D program (20112020100070) under the Ministry of Knowledge Economy, Republic of Korea (2) Human Resources Development of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korea government Ministry of Knowledge Economy (20114010203120) (3) WCU [World Class University programs through the National Research Foundation of Korea funded by the Ministry of Education, Science and Technology (R31-2008-000-10055-0)], and (4) the MSC/Caltech.|
|Official Citation:||The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods Dong-Hwa Seo, Hyungjun Kim, Haegyeom Kim, William A. Goddard and Kisuk Kang Energy Environ. Sci., 2011, 4, 4938-4941 DOI: 10.1039/C1EE02410H|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||06 Jan 2012 18:16|
|Last Modified:||26 Dec 2012 14:40|
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