Theoretical and Experimental Studies of KLi6TaO6 as a Li-Ion Solid Electrolyte.
Theoretical and Experimental Studies of KLi6TaO6 as a Li-Ion Solid Electrolyte.
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KLi6TaO6 作为锂离子固体电解质的理论和实验研究。
DOI：
10.1021/acs.inorgchem.1c00902
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发表时间：
2021
影响因子：
4.6
通讯作者：
R. Asahi
中科院分区：
文献类型：
--
作者：
Nobuaki Suzuki;Joohwi Lee;Y. Masuoka;Shingo Ohta;Tetsuro Kobayashi;R. Asahi
We study a hexagonal oxide KLi6TaO6 (KLTO), proposed as a Li-ion solid electrolyte, by using a recently developed screening method. First-principles calculations predict that KLTO presents a good Li-ion conductivity (σLi) and a low activation energy (Ea). Li migration is enhanced by the presence of excess Li ions in the interstitial region via a kick-out mechanism. Our experimental results demonstrate that Sn-doped KLTO presents a conductivity of 1 × 10-5 S cm-1, a σLi of 6 × 10-6 S cm-1, and a relatively low Ea of 36 kJ mol-1, which confirm the validity of the proposed screening method. Conversely, detailed analyses of the microstructure and X-ray diffraction patterns of KLTO samples indicate that a stable Li-excess condition is not achieved, therefore leaving potential improvement of the performance of KLTO as a Li-ion solid electrolyte by optimizing extrinsic doping and fabrication processes.
立方Bi2O3平均结构和高温氧扩散率的第一性原理分子动力学研究
DOI：
10.1088/0953-8984/24/47/475402
发表时间：
2012
期刊：
J. Phys.: Condens. Matter
影响因子：
--
作者：
A. Seko;Y. Koyama;A. Matsumoto and I. Tanaka
通讯作者：
A. Matsumoto and I. Tanaka
影响因子：
4.4
作者：
NOSE, S
通讯作者：
NOSE, S