期刊
MOLECULES
卷 24, 期 14, 页码 -出版社
MDPI
DOI: 10.3390/molecules24142667
关键词
layered double hydroxides; LiAl2(OH)(6)Cl; ab initio molecular dynamics (AIMD) simulations; superionic conductor
资金
- National Natural Science Foundation of China [61874122, 21703251]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB20000000]
- National Key Research and Development Program of China [2016YFB0701001]
- 100 talents program of CAS
- Fujian Province
First-principles calculations based on the density functional theory (DFT) were carried out to study the atomic structure and electronic structure of LiAl2(OH)(6)Cl, the only material in the layered double hydroxide family in which delithiation was found to occur. Ab initio molecular dynamics (AIMD) simulations were used to explore the evolution of the structure of LiAl2(OH)(6)Cl during a thermally induced delithiation process. The simulations show that this process occurs due to the drastic dynamics of Li+ at temperatures higher than similar to 450 K, in which the [Al-2(OH)(6)] host layers remain stable up to 1100 K. The calculated large value of the Li+ diffusion coefficient D, similar to 3.13x10-5cm2/s, at 500 K and the high stability of the [Al-2(OH)(6)] framework suggest a potential technical application of the partially-delithiated Li1-xAl2(OH)(6)Cl1-x (0 < x < 1) as a superionic conductor at high temperatures.
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