期刊
JOURNAL OF POWER SOURCES
卷 244, 期 -, 页码 136-142出版社
ELSEVIER
DOI: 10.1016/j.jpowsour.2013.02.093
关键词
Interface; Lithium phosphate; Nudged elastic band method; Ionic conductivity; Density functional theory
资金
- NRF of Korea through WCU program [R-31-2009-000-10083-0]
First-principles calculations are performed to investigate interface properties, Li defects formation and migration mechanism across the interface between negative metal electrode and solid electrolyte (Li/gamma-Li3PO4). We have analyzed the band alignment between Li and Li3PO4, interfacial charge distribution and electronic properties to elucidate the properties of the model interface. Our results show that the high Li-ion (Li+) defect formation energy is determined by the Li metal Fermi level leading to low ionic conductivity of Li metal/electrolyte interface. The electronic structure study of this Li metal/Li3PO4 interface provides information on the Li defect formation and migration, which will help us to improve the ionic conductivity for future Li-ion battery. (C) 2013 Elsevier B.V. All rights reserved.
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