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Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
[Image: see text] Using first-principles structure searching with density-functional theory (DFT), we identify a novel Fm3̅m phase of Cu(2)P and two low-lying metastable structures, an I4̅3d–Cu(3)P phase and a Cm–Cu(3)P(11) phase. The computed pair distribution function of the novel Cm–Cu(3)P(11) ph...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7469244/ https://www.ncbi.nlm.nih.gov/pubmed/32905380 http://dx.doi.org/10.1021/acs.chemmater.0c02054 |