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Study of First-Principles Calculations and Super-Exchange Effect in Olivine LiFePO4 as Cathode Materials for Li-Ion Batteries

Author: LiuHong
Tutor: GuYiJie
School: Shandong University of Science and Technology
Course: Materials Science
Keywords: lithium ion battery cathode materials LiFePO4 first-principles the super-exchange effect
CLC: TM912
Type: Master's thesis
Year: 2008
Downloads: 19
Quote: 0
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Abstract


LiFePO4 is promising candidates of cathode materials for lithium ion batteries. The Fe-doping and Li-doping LiFePO4 were prepared by high temperature solid-phase synthesization. A study on the synthesis method, structure and electrochemical performance of LiFePO4 as cathode materials for lithium ion batteries had been carried out systemically and in detail through test measures such as XRD, SEM, and CV and so on in this dissertation. The test results showed the best doping contents in the samples.An ab initio method with pseudo potentials had been used to calculate the 0.25 doping content in the cathode material LiFePO4 in Lithium batteries. The results showed that the band structure of doped was more complicated and dense than undoped LiFePO4. There ware no significant changes in the total DOS. On the contrary, the changes had taken placed in the 3d orbit of the magnetic atoms at the Fermi level. The electron density distrutions of the nearest Fe atom were significantly influenced by the doping magnetic atoms.The first-principles calculations were also performed in the FePO4. The calculated conclusions were revealed that there were differences in the band structure and electrons density between LiFePO4 and FePO4. Therefore, the basis had been prepared for the deep systemic structural analysis in LiFePO4.

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CLC: > Industrial Technology > Electrotechnical > Independent power supply technology (direct power) > Battery
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