Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations
Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations
复制标题
通过密度泛函理论计算阐明尖晶石型Na3LiTi5O12和Li4Ti5O12电子能量损失谱的差异
DOI：
10.1016/j.commatsci.2020.110240
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发表时间：
2021
影响因子：
3.3
通讯作者：
Tanaka Shingo
中科院分区：
文献类型：
--
作者：
Tada Kohei;Kitta Mitsunori;Tanaka Shingo
Li 4 Ti 5 O 12是锂离子电池的负极材料，Na 3LiTi 5 O 12是钠离子电池的候选负极材料。两种材料都具有Ti-O键的尖晶石骨架;因此，电子结构相似。然而，通过电子能量损失谱（EELS）检测到Li_4Ti_5O_（12）和Na_3LiTi_5O_（12）之间的差异。密度泛函理论计算的钛酸盐的最高能量区域表明，这种差异是由在32 e位的O原子和在8a位的碱金属原子的Rydberg轨道之间的轨道重叠造成的。当8a位置被Li占据时，相互作用变大，并且态密度和EELS中的峰变得尖锐。相反，当8a位置被Na占据时，相互作用变小，并且态密度和EELS中的峰变宽。这些结果表明，在8a位的阳离子可以与Ti-O尖晶石骨架相互作用，并影响所得的性能。
Li4Ti5O12is an anode material for Li-ion batteries, and Na3LiTi5O12is a candidate anode material for Na-ion batteries. Both materials have a spinel framework of Ti–O bonds; hence, the electronic structures are similar. However, the difference between Li4Ti5O12and Na3LiTi5O12is detected via electron energy loss spectra (EELS). Density functional theory calculations of the highest energy regions of the titanates show that the difference is caused by the orbital overlaps between the Rydberg orbitals of the O atoms in the 32e sites and alkali metal atoms in the 8a sites. When the 8a sites are occupied by Li, the interaction becomes large, and the peaks in the density of states and EELS become sharp. In contrast, when the 8a sites are occupied by Na, the interaction becomes small, and the peaks in the density of states and EELS become broad. These results imply that the cations in the 8a sites can interact with the Ti–O spinel framework and affect the resulting properties.
“尖晶石钛酸锂（Li4Ti5O12）作为室温钠离子电池新型负极材料”的勘误
影响因子：
1.7
作者：
Zhao Liang;Pan Hui;Hu Yongsheng;Li Hong;Chen Liquan
通讯作者：
Chen Liquan
影响因子：
2.5
作者：
Kitta, Mitsunori;Kohyama, Masanori
通讯作者：
Kohyama, Masanori
插钠尖晶石型钠钛氧化物的结构稳定性
影响因子：
6.2
作者：
M. Kitta;R. Kataoka;T. kojima;K. Tada;Shingo Tanaka
通讯作者：
Shingo Tanaka