Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations

doi:10.1021/acs.chemmater.5b00875

QIBEBT-IR > 仿生与固态能源系统研究组

	Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations
	Gao, Yurui 1; Wang, Xuefeng 1; Ma, Jun 2; Wang, Zhaoxiang 1; Chen, Liquan 1
	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.