Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V6O13

doi:10.1021/acs.chemmater.7b00428

QIBEBT-IR > 能源材料与纳米催化研究组

	Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V6O13
	Meng, Wei 1; Pigliapochi, Roberta 1; Bayley, Paul M.1; Pecher, Oliver 1; Gaultois, Michael W.1; Seymour, Ieuan D.1; Liang, Han-Pu2 ; Xu, Wenqian 3; Wiaderek, Kamila M.3; Chapman, Karena W.3; Grey, Clare P.1
	2017-07-11
发表期刊	CHEMISTRY OF MATERIALS
卷号	29 期号:13 页码:5513-5524
摘要	V6O13 is a promising Li-ion battery cathode material for use in the high temperature oil field environment. The material exhibits a high capacity, and the voltage profile contains several plateaus associated with a series of complex structural transformations, which are not fully understood. The underlying mechanisms are central to understanding and improving the performance of V6O13-based rechargeable batteries. In this study, we present in situ X-ray diffraction data that highlight an asymmetric six-step discharge and five step charge process, due to a phase that is only formed on discharge. The LixV6O13 unit cell expands sequentially in c, b, and a directions during discharge and reversibly contracts back during charge. The process is associated with change of Li ion positions as well as charge ordering in LixV6O13. Density functional theory calculations give further insight into the electronic structures and preferred Li positions in the different structures formed upon cycling, particularly at high lithium contents, where no prior structural data are available. The results shed light into the high specific capacity of V6O13 and are likely to aid in the development of this material for use as a cathode for secondary lithium batteries.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1021/acs.chemmater.7b00428
关键词[WOS]	DENSITY-FUNCTIONAL THEORY ; VANADIUM-OXIDE ; LITHIUM CELLS ; NONSTOICHIOMETRIC V6O13 ; ELECTRONIC-STRUCTURE ; RIETVELD REFINEMENT ; BATTERIES ; DIFFRACTION ; INSULATORS ; TRANSITION
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Materials Science
项目资助者	Schlumberger Gould Research, Cambridge, U.K. ; Cambridge Overseas Trust ; DOE Office of Science by Argonne National Laboratory(DE-AC02-06CH11357) ; FP7Marie Curie International Incoming Fellowship ; European Union(655444 ; People Programme (Marie Curie Actions) of the European Union(317127) ; EPSRC(EP/L000202) ; U.S. Department of Energy, Office of Basic Energy Sciences(DE-AC0298CH10886) ; 659764)
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary
WOS记录号	WOS:000405535700011
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/9626
专题	能源材料与纳米催化研究组
作者单位	1.Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England 2.Chinese Acad Sci, QingDao Inst Bioenergy & Bioproc Technol, 189 Songling Rd, Qingdao 266101, Peoples R China 3.Argonne Natl Lab, Xray Sci Div, 9700 South Cass Ave, Argonne, IL 60439 USA
推荐引用方式 GB/T 7714	Meng, Wei,Pigliapochi, Roberta,Bayley, Paul M.,et al. Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V6O13[J]. CHEMISTRY OF MATERIALS,2017,29(13):5513-5524.
APA	Meng, Wei.,Pigliapochi, Roberta.,Bayley, Paul M..,Pecher, Oliver.,Gaultois, Michael W..,...&Grey, Clare P..(2017).Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V6O13.CHEMISTRY OF MATERIALS,29(13),5513-5524.
MLA	Meng, Wei,et al."Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V6O13".CHEMISTRY OF MATERIALS 29.13(2017):5513-5524.