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Density functional theory calculations for evaluation of phosphorene as a potential anode material for magnesium batteries
We have systematically investigated black phosphorus and its derivative – a novel 2D nanomaterial, phosphorene – as an anode material for magnesium-ion batteries. We first performed Density Functional Theory (DFT) simulations to calculate the Mg adsorption energy, specific capacity, and diffusion ba...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9078384/ https://www.ncbi.nlm.nih.gov/pubmed/35540316 http://dx.doi.org/10.1039/c7ra12400g |