Electronic Structure and Lithium Diffusion in LiAl<sub>2</sub>(OH)<sub>6</sub>Cl Studied by First Principle Calculations

Electronic Structure and Lithium Diffusion in LiAl<sub>2</sub>(OH)<sub>6</sub>Cl Studied by First Principle Calculations

First-principles calculations based on the density functional theory (DFT) were carried out to study the atomic structure and electronic structure of LiAl<sub>2</sub>(OH)<sub>6</sub>Cl, the only material in the layered double hydroxide family in which delithiation was found t...

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Bibliographic Details
Main Authors: Yueping Zhang, Xiyue Cheng, Chen Wu, Jürgen Köhler, Shuiquan Deng
Format: Article
Language:English
Published: MDPI AG 2019-07-01
Series:Molecules
Subjects:
layered double hydroxides
LiAl<sub>2</sub>(OH)<sub>6</sub>Cl
ab initio molecular dynamics (AIMD) simulations
superionic conductor
Online Access:https://www.mdpi.com/1420-3049/24/14/2667

Internet

https://www.mdpi.com/1420-3049/24/14/2667

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