Factors that affect activation energy for Li diffusion in LiFePO4: A first-principles investigation

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	Factors that affect activation energy for Li diffusion in LiFePO4: A first-principles investigation
	Liu, ZJ ; Huang, XJ
刊名	SOLID STATE IONICS
	2010
卷号	181 期号:19-20 页码:907
关键词	RECHARGEABLE LITHIUM BATTERIES ROOM-TEMPERATURE SOLID-SOLUTION CATHODE MATERIALS IRON PHOSPHATES MISCIBILITY GAP ION BATTERIES LIXFEPO4 TRANSITION BEHAVIOR
ISSN号	0167-2738
通讯作者	Huang, XJ: Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter, Beijing 100190, Peoples R China.
中文摘要	Elastic band method has been used to calculate the activation energy for Li diffusion in the olivine structured LiFePO4 and FePO4. Screening from anions, the valence of the nearest neighbor transition metal, lattice parameters, are identified to be important factors to determine the activation energy for Li diffusion. The calculated activation energy in LiFePO4 and FePO4 are 0.5 eV and 0.27 eV, respectively. It is dependent on the concentration and configuration of lithium ions in the phase boundary regions and a kinetic model for Li extraction and insertion process is proposed. (C) 2010 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	863 Project [2006AA03Z228]; "973" Project [2007CB936501]; NSFC [50730005]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/37992]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Liu, ZJ,Huang, XJ. Factors that affect activation energy for Li diffusion in LiFePO4: A first-principles investigation[J]. SOLID STATE IONICS,2010,181(19-20):907.
APA	Liu, ZJ,&Huang, XJ.(2010).Factors that affect activation energy for Li diffusion in LiFePO4: A first-principles investigation.SOLID STATE IONICS,181(19-20),907.
MLA	Liu, ZJ,et al."Factors that affect activation energy for Li diffusion in LiFePO4: A first-principles investigation".SOLID STATE IONICS 181.19-20(2010):907.