Li ion diffusion mechanisms in bulk monoclinic Li{sub 2}CO{sub 3} crystals from density functional studies.
- Center for Nanoscale Materials
Density functional studies of Li{sup +} ion diffusion mechanisms in bulk monoclinic lithium carbonate Li{sub 2}CO{sub 3} crystals are performed to identify the stable Li{sup +} interstitial positions and migration barriers. The migration barrier for Li{sup +} diffusion between the planes defined by Li{sub 2}CO{sub 3} units along the open channels [010] is found to be very small at 0.28 eV, while a higher migration barrier of 0.60 eV was found for the diffusion across the planes. These results show that diffusion of Li{sup +} in Li{sub 2}CO{sub 3} is favorable along the [010] channels. The implications for Li{sup +} ion transport in solid electrolyte interphases (SEI) in Li ion batteries are discussed.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1009338
- Report Number(s):
- ANL/MSD/JA-68179
- Journal Information:
- J. Phys. Chem. C, Journal Name: J. Phys. Chem. C Journal Issue: 10/8/2010 Vol. 114; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- ENGLISH
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