Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations | |
Gao, Yurui1; Wang, Xuefeng1; Ma, Jun2; Wang, Zhaoxiang1; Chen, Liquan1 | |
2015-05-12 | |
发表期刊 | CHEMISTRY OF MATERIALS |
卷号 | 27期号:9页码:3456-3461 |
摘要 | Li2MnO3 is known to stabilize the structure of the Li-rich Mn-based cathode materials xLi(2)MnO(3)center dot(1 - x)LiMO2 (M = Ni, Co, Mn, etc.). However, its presence makes these materials suffer from drawbacks including oxygen release, irreversible structural transition, and discharge potential decay. In order to effectively address these issues by atomic substitution, density function theory (DFT) calculations were performed to select dopants from a series of transition metals including Ti, V, Cr, Fe, Co, Ni, Zr, and Nb. Based on the calculations, Nb is chosen as an dopant, because Nb substitution is predicted to be able to increase the electronic conductivity, donate extra electrons for charge compensation and postpone the oxygen release reaction during delithiation. Moreover, the Nb atoms bind O more strongly and promote Li diffusion as well. Electrochemical evaluation on the Nb-doped Li2MnO3 show that Nb doping can indeed improve the performances of Li2MnO3 by increasing its electrochemical activity and hindering the decay of its discharge potential. |
文章类型 | Article |
WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
DOI | 10.1021/acs.chemmater.5b00875 |
关键词[WOS] | OXYGEN STABILITY ; LI2MNO3 ; TRANSITION ; 1ST-PRINCIPLES ; ELECTRODES ; BATTERIES ; DYNAMICS ; MO |
收录类别 | SCI |
语种 | 英语 |
WOS研究方向 | Chemistry ; Materials Science |
WOS类目 | Chemistry, Physical ; Materials Science, Multidisciplinary |
WOS记录号 | WOS:000354578600036 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.qibebt.ac.cn/handle/337004/6467 |
专题 | 仿生与固态能源系统研究组 |
作者单位 | 1.Chinese Acad Sci, Inst Phys, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices,Beijing, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao Ind Energy Storage Res Inst, Qingdao 266101, Peoples R China |
推荐引用方式 GB/T 7714 | Gao, Yurui,Wang, Xuefeng,Ma, Jun,et al. Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations[J]. CHEMISTRY OF MATERIALS,2015,27(9):3456-3461. |
APA | Gao, Yurui,Wang, Xuefeng,Ma, Jun,Wang, Zhaoxiang,&Chen, Liquan.(2015).Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations.CHEMISTRY OF MATERIALS,27(9),3456-3461. |
MLA | Gao, Yurui,et al."Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations".CHEMISTRY OF MATERIALS 27.9(2015):3456-3461. |
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