Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3
文献类型：期刊论文
| 作者 | Gao, Yurui1,2,4; Ma, Jun1,2,3 ; Wang, Zhaoxiang1,2; Lu, Gang4; Chen, Liquan1,2
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2017-03-14 |
| 卷号 | 19期号:10页码:7025-7031 |
| 英文摘要 | As a new class of high-capacity cathode materials, the Li-rich Mn-based layer-structured xLi(2)MnO(3)center dot(1 x) LiMO2 (M = Ni, Co, Mn, etc.) is a promising candidate for constructing high energy-density Li-ion batteries. Unfortunately, drawbacks such as oxygen evolution, poor rate performance and potential fading during cycling hinder their commercial applications. Migration of the transition metal (Mn) into the Li layer of Li2MnO3 and the resultant irreversible structural transition are believed to be responsible for these issues. Therefore, it is essential to explore the driving force for the Mn migration. In this study, we show, starting from understanding the impact of O and Li vacancies on the migration of the Mn atoms by the first-principles molecular dynamics simulation, that Mn migration is closely involved in the breaking and forming of the Mn-O bonds of the MnO6 octahedron and its continuous distortion (MnOx, 4 <= x <= 6). In addition, Mn migration along with the generation of O vacancy lowers the delithiation potential. Inconsistent with conventional beliefs, Mn migration into the Li layer was found to promote, rather than block, Li diffusion in some cases. The mechanism for MnO6 distortion provides new insight into understanding the micro mechanism of the layered-to-spinel structural transition and revealing the designing of superior cathode materials. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | LITHIUM-ION BATTERIES ; LAYERED COMPOSITE CATHODE ; ENERGY DENSITY ; SPINEL TRANSFORMATION ; ELECTRODES ; LIMNO2 ; OXIDES ; REDOX ; DIFFRACTION ; PARTICLES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000396148600014 |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/9292]  |
| 专题 | 青岛生物能源与过程研究所_仿生能源与储能系统团队 |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condensed Matter Phys,Inst Phys, POB 603, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Qingdao Ind Energy Storage Technol Inst, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 4.Calif State Univ Northridge, Dept Phys & Astron, Northridge, CA 91330 USA |
| 推荐引用方式 GB/T 7714 | Gao, Yurui,Ma, Jun,Wang, Zhaoxiang,et al. Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(10):7025-7031. |
| APA | Gao, Yurui,Ma, Jun,Wang, Zhaoxiang,Lu, Gang,&Chen, Liquan.(2017).Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(10),7025-7031. |
| MLA | Gao, Yurui,et al."Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.10(2017):7025-7031. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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