Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction
文献类型：期刊论文
| 作者 | Liu, Yahui1; Wu, Jingyi2,3; Zhao, Wei1; Chu, Jinglong1; Qi, Tao1 |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000326078300004 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 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. |
入库方式： OAI收割
来源：化学研究所
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