期刊
JOURNAL OF POWER SOURCES
卷 195, 期 15, 页码 4971-4976出版社
ELSEVIER
DOI: 10.1016/j.jpowsour.2010.02.060
关键词
Spinel; First-principles calculation; Lithium mobility
资金
- Northeastern Center for Chemical Energy Storage (NECCES)
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC 0001294]
- UCSD
- UF
The structural changes and voltages of LiMn2O4 spinel as a function of lithium content were investigated with density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U). The GGA+U approximation can distinguish the charge separation between Mn3+ and Mn4+, which GGA fails to capture. Therefore with this method the effects of local environments on Li diffusion activation energy barriers in the Li-rich phase could be systematically investigated. Our results showed that the different valences states of Mn ions and their arrangement surrounding the lithium ions have a profound effect on the activation barrier of lithium diffusion in the spinel structure. (C) 2010 Elsevier B.V. All rights reserved.
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