Abstract
First-principles calculations based on the density functional theory (DFT) were carried out to study the atomic structure and electronic structure of LiAl2(OH)6Cl, 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)6Cl during a thermally induced delithiation process. The simulations show that this process occurs due to the drastic dynamics of Li+ at temperatures higher than ~450 K, in which the [Al2(OH)6] host layers remain stable up to 1100 K. The calculated large value of the Li+ diffusion coefficient D, ~ 3.13 × 10 − 5 c m 2 / s , at 500 K and the high stability of the [Al2(OH)6] framework suggest a potential technical application of the partially-delithiated Li1-xAl2(OH)6Cl1-x (0 < x < 1) as a superionic conductor at high temperatures.
Funder
National Natural Science Foundation of China
Strategic Priority Research Program of the Chinese Academy of Sciences
National Key Research and Development Program of China
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Cited by
11 articles.
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