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

doi:10.1002/cjoc.201300380

CORC > 化学研究所 > 中国科学院化学研究所

	Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction
	Liu, Yahui 1; Wu, Jingyi 2,3; Zhao, Wei 1; Chu, Jinglong 1; Qi, Tao 1
刊名	CHINESE JOURNAL OF CHEMISTRY
	2013-10-01
卷号	31 期号:10 页码:1257-1262
关键词	Titanium Dioxide Lithium Insertion Diffusion Density Functional Theory Transition State
ISSN号	1001-604X
DOI	10.1002/cjoc.201300380
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.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000326078300004
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/47083]
专题	中国科学院化学研究所
通讯作者	Chu, Jinglong
作者单位	1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Anal Tech, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Mol Nanostruct & Nanotechnol, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yahui,Wu, Jingyi,Zhao, Wei,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, Yahui,Wu, Jingyi,Zhao, Wei,Chu, Jinglong,&Qi, Tao.(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, Yahui,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.