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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2019
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| Materias: | |
| 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 |