Achieving high capacity by vanadium substitution into Li 2FeSiO4

CORC > 厦门大学 > 材料学院－已发表论文

	Achieving high capacity by vanadium substitution into Li 2FeSiO4
	Li, Yunsong ; Cheng, Xu ; Zhang, Yi ; Cheng X(程璇) ; Zhang Y(张颖)
刊名	http://dx.doi.org/10.1149/2.025202jes
	2012
关键词	Calculations Density functional theory Iron Silicates Vanadium
英文摘要	The feasibility of iron substitution by 50% vanadium in lithium iron silicates (Li2FeSiO4) to improve the capacity is investigated by first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation adding Hubbard-like correlation (GGA+U). The structural evolutions of LixFe 0.5V0.5SiO4 upon the selected delithiation states, namely x = 0, 0.5, 1.0, 1.5, 2.0, are analyzed in detail. It is demonstrated that 50% vanadium substitution of iron in Li2FeSiO 4 may be thermodynamically possible to achieve higher capacity corresponding to more than one lithium ion extractions and improve electronic conductivity with lower band gap. More importantly, minor local structural distortions resulted by vanadium substitution might be beneficial to stabilize the delithiated phases and to achieve better cycling performance. 漏 2011 The Electrochemical Society.
语种	英语
出版者	Electrochemical Society Inc.
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/87386]
专题	材料学院－已发表论文
推荐引用方式 GB/T 7714	Li, Yunsong,Cheng, Xu,Zhang, Yi,et al. Achieving high capacity by vanadium substitution into Li 2FeSiO4[J]. http://dx.doi.org/10.1149/2.025202jes,2012.
APA	Li, Yunsong,Cheng, Xu,Zhang, Yi,程璇,&张颖.(2012).Achieving high capacity by vanadium substitution into Li 2FeSiO4.http://dx.doi.org/10.1149/2.025202jes.
MLA	Li, Yunsong,et al."Achieving high capacity by vanadium substitution into Li 2FeSiO4".http://dx.doi.org/10.1149/2.025202jes (2012).