Electronic Structure and Lithium Diffusion in LiAl₂(OH)₆Cl 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 LiAl₂(OH)₆Cl, the only material in the layered double hydroxide family in which delithiation was found to occur. Ab initio molec...

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Bibliografiske detaljer

Principais autores:	Yueping Zhang, Xiyue Cheng, Chen Wu, Jürgen Köhler, Shuiquan Deng
Format:	Artigo
Sprog:	Inglês
Udgivet:	MDPI AG 2019-07-01
Serier:	Molecules
Fag:	layered double hydroxides LiAl<sub>2</sub>(OH)<sub>6</sub>Cl ab initio molecular dynamics (AIMD) simulations superionic conductor
Online adgang:	https://www.mdpi.com/1420-3049/24/14/2667
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