Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li-Li Interactions

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	Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li-Li Interactions
	Sun, Y ; Lu, X ; Xiao, RJ ; Li, H ; Huang, XJ
刊名	CHEMISTRY OF MATERIALS
	2012
卷号	24 期号:24 页码:4693
关键词	GRAPHITE INTERCALATION COMPOUNDS POSITIVE-ELECTRODE MATERIALS TOTAL-ENERGY CALCULATIONS X-RAY-DIFFRACTION WAVE BASIS-SET PHASE-TRANSFORMATION BATTERY MATERIALS ROOM-TEMPERATURE AB-INITIO STRAIN ACCOMMODATION
ISSN号	0897-4756
通讯作者	Huang, XJ: Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	Employing density functional theory (DFT) calculations, we demonstrate that the stage-II configuration in delithiated LiFePO4 is a thermodynamically metastable but kinetically controlled state, distinct from the thermodynamically favorable stages in graphite intercalation compounds (GICs). Based on the computational results, we propose a dual-interface model to describe the delithiation mechanism of LiFePO4 upon charging. Accordingly, the experimentally observed LiFePO4/stage-II/FePO4 three-phase coexistence could be successfully reproduced. Formation of lithium-staging configuration is mainly attributed to the Fe center mediated interlayer Li-Li interactions, which is an essential indirect electrostatic force. The indirect interaction originates from the localized nature of Fe 3d electrons, for which the effective oxidation state of Fe redox is determined by the Li ion arrangement and, in turn, has an impact on the behavior of Li ion diffusion. Besides a better understanding of the microscopic lithium diffusion mechanism in LiFePO4, our results also shed light on the interactions between electron and ion and further emphasize the importance of studying the Li diffusion kinetics at phase boundary in phase separation materials.
收录类别	SCI
资助信息	973 projects [2009CB220100, 2012CB932900]; CAS [KJCX2-YW-W26]
语种	英语
公开日期	2013-09-18
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/40465]
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	Sun, Y,Lu, X,Xiao, RJ,et al. Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li-Li Interactions[J]. CHEMISTRY OF MATERIALS,2012,24(24):4693.
APA	Sun, Y,Lu, X,Xiao, RJ,Li, H,&Huang, XJ.(2012).Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li-Li Interactions.CHEMISTRY OF MATERIALS,24(24),4693.
MLA	Sun, Y,et al."Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li-Li Interactions".CHEMISTRY OF MATERIALS 24.24(2012):4693.