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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...

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Detalles Bibliográficos
Autores principales:	Han, Xinpeng, Liu, Cheng, Sun, Jie, Sendek, Austin D., Yang, Wensheng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
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

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