Electronic Structure and Lithium Diffusion in LiAl(2)(OH)(6)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(2)(OH)(6)Cl, the only material in the layered double hydroxide family in which delithiation was found to occur. Ab initio molecular dynamics (AIM...

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Detalles Bibliográficos
Autores principales: Zhang, Yueping, Cheng, Xiyue, Wu, Chen, Köhler, Jürgen, Deng, Shuiquan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6681411/
https://www.ncbi.nlm.nih.gov/pubmed/31340539
http://dx.doi.org/10.3390/molecules24142667

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6681411/
https://www.ncbi.nlm.nih.gov/pubmed/31340539
http://dx.doi.org/10.3390/molecules24142667

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