Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction

	Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction
	Liu, YH; Wu JY(吴静怡); Wu, JY; Zhao, W; Chu, JL; Qi, T
刊名	CHINESE JOURNAL OF CHEMISTRY
	2013
卷号	31 期号:10 页码:1257-1262
关键词	titanium dioxide lithium insertion diffusion density functional theory transition state
英文摘要	TiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and -MnO2 type TiO2, were investigated by density functional theory (DFT). The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li+ ions. Our calculated data indicate the calculated voltage of -MnO2 type TiO2 is higher than that of lepidocrocite type TiO2. The Li+ ion migration energy barrier of lepidocrocite type TiO2 along the [1 0 0] direction (0.45 eV) is lower than that of along the [1 1 0] direction (0.57 eV). The energy barriers of -MnO2 type TiO2 to move a Li+ ion among the adjacent embedded sites (16c or 8a sites) is 0.68 eV.
学科主题	Chemistry
收录类别	SCI
WOS记录号	WOS:000326078300004
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/224122]
专题	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Liu, YH,Wu JY,Wu, JY,et al. Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction[J]. CHINESE JOURNAL OF CHEMISTRY,2013,31(10):1257-1262.
APA	Liu, YH,吴静怡,Wu, JY,Zhao, W,Chu, JL,&Qi, T.(2013).Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction.CHINESE JOURNAL OF CHEMISTRY,31(10),1257-1262.
MLA	Liu, YH,et al."Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction".CHINESE JOURNAL OF CHEMISTRY 31.10(2013):1257-1262.