Insight into the Role of Metal-Oxygen Bond and O 2p Hole in High-Voltage Cathode LiNixMn2-xO4
Liu, HJ; Zhou, J; Zhang, LJ; Hu, ZW; Kuo, CY; Li, J; Wang, Y; Tjeng, LH; Pi, TW; Tanaka, A; Song, L; Wang, JQ; Zhang, S
2017
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号121期号:30页码:16079-16087
文章类型期刊论文
摘要The role of transition-metal d and ligand p hybridization continues to be of immense interest in Li-ion battery cathode, and yet it is still poorly understood. Using combined experimental and theoretical soft X-ray absorption spectroscopic study and density functional theory calculation, we investigated the fundamental electronic structure of the high-voltage spinel LiNixMn2-xO4. An oxygen-participating charge rebalance between manganese and nickel ions was found; that is, the content of O 2p holes close to the Fermi level increases along with the increasing Ni content. Moreover, these unstable oxygen holes primarily congregate around the redox active dopants. The underlying mechanism accounting for this charge-compensated occurrence is the reverse of two bonding levels when manganese ions are oxidized from +3 to +4 states. On the basis of these new findings, we further exposed the role of oxygen in electrochemical performance. First, oxygen ions afford the charge variation together with the cations during Li insertion/deinsertion process. Second, the O 2p holes can largely screen the strong electrostatic repulsion between Mn4+ and Li+ ions to effectively enhance the rate capacity. Lastly, the excessive amount of O 2p holes is disadvantageous to the thermal stability associated with the O-2 evolution. Also, we point out that O 2p holes concentration can be modified by the metal-oxygen bonding character, and the "charge-transfer energy" is a crucial point for designing high-capacity positive electrodes for Li-ion battery.
关键词Lithium-ion Batteries X-ray-absorption Anionic Redox Electrochemical Properties Limn1.5ni0.5o4 Spinel Transition-metals Energy-storage High-capacity High-power Long-life
DOI10.1021/acs.jpcc.7b03875
关键词[WOS]LITHIUM-ION BATTERIES ; X-RAY-ABSORPTION ; ANIONIC REDOX ; ELECTROCHEMICAL PROPERTIES ; LIMN1.5NI0.5O4 SPINEL ; TRANSITION-METALS ; ENERGY-STORAGE ; HIGH-CAPACITY ; HIGH-POWER ; LONG-LIFE
收录类别SCI
语种英语
WOS记录号WOS:000407189400003
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28705
专题中科院上海应用物理研究所2011-2018年
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Liu, HJ,Zhou, J,Zhang, LJ,et al. Insight into the Role of Metal-Oxygen Bond and O 2p Hole in High-Voltage Cathode LiNixMn2-xO4[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(30):16079-16087.
APA Liu, HJ.,Zhou, J.,Zhang, LJ.,Hu, ZW.,Kuo, CY.,...&Zhang, S.(2017).Insight into the Role of Metal-Oxygen Bond and O 2p Hole in High-Voltage Cathode LiNixMn2-xO4.JOURNAL OF PHYSICAL CHEMISTRY C,121(30),16079-16087.
MLA Liu, HJ,et al."Insight into the Role of Metal-Oxygen Bond and O 2p Hole in High-Voltage Cathode LiNixMn2-xO4".JOURNAL OF PHYSICAL CHEMISTRY C 121.30(2017):16079-16087.
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