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Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction
Liu, Yahui1; Wu, Jingyi2,3; Zhao, Wei1; Chu, Jinglong1; Qi, Tao1
2013-10-01
Source PublicationCHINESE JOURNAL OF CHEMISTRY
Volume31Issue:10Pages:1257-1262
AbstractTiO2 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.
KeywordTitanium Dioxide Lithium Insertion Diffusion Density Functional Theory Transition State
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Indexed BySCI
Language英语
WOS KeywordLI-ION BATTERIES ; ANATASE ; INTERCALATION ; TRANSITION ; MOLECULES ; EXCHANGE ; LIXTIO2 ; SPINEL
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000326078300004
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13754
Collection研究所(批量导入)
Affiliation1.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
Recommended Citation
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.
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