Published December 2011
| Published + Supplemental Material
Journal Article
Open
The predicted crystal structure of Li_4C_6O_6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods
-
1.
Seoul National University
-
2.
Korea Advanced Institute of Science and Technology
Chicago
An error occurred while generating the citation.
Abstract
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.Attached Files
Published - Seo2011p16681Energ_Environ_Sci.pdf
Supplemental Material - c1ee02410h.pdf
Files
Seo2011p16681Energ_Environ_Sci.pdf
Files
(893.8 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:6f58b89170b1fcf8978cb27670621ca4
|
406.8 kB | Preview Download |
|
md5:69091d7f13c451e282fd0951b3fdecf5
|
487.0 kB | Preview Download |
Additional details
- Eprint ID
- 28694
- Resolver ID
- CaltechAUTHORS:20120106-093458982
- Ministry of Knowledge Economy, Republic of Korea
- 201120201000070
- Ministry of Knowledge Economy, Republic of Korea
- 20114010203120
- National Research Foundation of Korea World Class University (WCU) Program
- R31-2008-000-10055-0
- Caltech/MSC
- Created
-
2012-01-06Created from EPrint's datestamp field
- Updated
-
2021-11-09Created from EPrint's last_modified field