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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...

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Detalles Bibliográficos
Autores principales: Harper, Angela F., Evans, Matthew L., Morris, Andrew J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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