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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1021/acs.chemmater.0c02054
|2 doi
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|a pubmed24n1049.xml
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|a eng
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|a Harper, Angela F
|e verfasserin
|4 aut
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|a Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
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|c 2020
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 09.09.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2020 American Chemical Society.
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|a Using first-principles structure searching with density-functional theory (DFT), we identify a novel Fm3̅m phase of Cu2P and two low-lying metastable structures, an I4̅3d-Cu3P phase and a Cm-Cu3P11 phase. The computed pair distribution function of the novel Cm-Cu3P11 phase shows its structural similarity to the experimentally identified Cm-Cu2P7 phase. The relative stability of all Cu-P phases at finite temperatures is determined by calculating the Gibbs free energy using vibrational effects from phonon modes at 0 K. From this, a finite-temperature convex hull is created, on which Fm3̅m-Cu2P is dynamically stable and the Cu3-x P (x < 1) defect phase Cmc21-Cu8P3 remains metastable (within 20 meV/atom of the convex hull) across a temperature range from 0 to 600 K. Both CuP2 and Cu3P exhibit theoretical gravimetric capacities higher than contemporary graphite anodes for Li-ion batteries; the predicted Cu2P phase has a theoretical gravimetric capacity of 508 mAh/g as a Li-ion battery electrode, greater than both Cu3P (363 mAh/g) and graphite (372 mAh/g). Cu2P is also predicted to be both nonmagnetic and metallic, which should promote efficient electron transfer in the anode. Cu2P's favorable properties as a metallic, high-capacity material suggest its use as a future conversion anode for Li-ion batteries; with a volume expansion of 99% during complete cycling, Cu2P anodes could be more durable than other conversion anodes in the Cu-P system, with volume expansions greater than 150%. The structures and figures presented in this paper, and the code used to generate them, can be interactively explored online using Binder
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|a Journal Article
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|a Evans, Matthew L
|e verfasserin
|4 aut
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|a Morris, Andrew J
|e verfasserin
|4 aut
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 32(2020), 15 vom: 11. Aug., Seite 6629-6639
|w (DE-627)NLM098194763
|x 0897-4756
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|g volume:32
|g year:2020
|g number:15
|g day:11
|g month:08
|g pages:6629-6639
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|u http://dx.doi.org/10.1021/acs.chemmater.0c02054
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