Li Ion Diffusion Mechanisms in Bulk Monoclinic Li2CO3 Crystals from Density Functional Studies

Journal Article · Wed Dec 08 23:00:00 EST 2010 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp1086569· OSTI ID:1028586

Iddir, Hakim; Curtiss, Larry A

Density functional studies of Li+ ion diffusion mechanisms in bulk monoclinic lithium carbonate Li2CO3 crystals are performed to identify the stable Li+ interstitial positions and migration barriers. The migration barrier for Li+ diffusion between the planes defined by Li2CO3 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+ in Li2CO3 is favorable along the [010] channels. The implications for Li+ ion transport in solid electrolyte interphases (SEI) in Li ion batteries are discussed.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1028586
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 48 Vol. 114; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DIFFUSION
Environmental Molecular Sciences Laboratory
FUNCTIONALS
INTERSTITIALS
LITHIUM CARBONATES
SOLID ELECTROLYTES
TRANSPORT