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Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries

Two-dimensional (2D) materials are promising anode materials for the next generation of lithium ion batteries. While the Li storage and kinetics at the surface and intercalation sites of 2D materials are widely explored, the effects of the fracture surfaces (FSs) are rarely considered despite the fa...

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Autores principales: Zhu, Zixuan, Wang, Shuke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10402875/
https://www.ncbi.nlm.nih.gov/pubmed/37546217
http://dx.doi.org/10.1039/d3ra03446a
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author Zhu, Zixuan
Wang, Shuke
author_facet Zhu, Zixuan
Wang, Shuke
author_sort Zhu, Zixuan
collection PubMed
description Two-dimensional (2D) materials are promising anode materials for the next generation of lithium ion batteries. While the Li storage and kinetics at the surface and intercalation sites of 2D materials are widely explored, the effects of the fracture surfaces (FSs) are rarely considered despite the fact that there are numerous FSs in real 2D materials. Herein, we investigate how the FSs in graphdiyne (GDY) affect the anode performance based on first-principles calculations. Results show that both the internal and external FSs have much lower binding energies to Li atoms than perfect GDY, meaning FSs are more active in storing Li atoms. Then, the diffusion barriers of Li atoms on the internal and external FSs are only 0.42 and 0.47 eV, respectively, close to the 0.315 eV of surface sites and lower than the 0.638 eV of intercalation sites, indicating a good kinetics of Li atoms. In addition, due to the new electronic states from the C atoms with dangling bonds, the FSs convert the semiconductor characteristics of perfect GDY to metallic ones, which is helpful to the electronic conductivity. Our work demonstrates that the FSs in 2D materials are beneficial to the anode performance, which may enlighten the design of anode materials.
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spelling pubmed-104028752023-08-05 Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries Zhu, Zixuan Wang, Shuke RSC Adv Chemistry Two-dimensional (2D) materials are promising anode materials for the next generation of lithium ion batteries. While the Li storage and kinetics at the surface and intercalation sites of 2D materials are widely explored, the effects of the fracture surfaces (FSs) are rarely considered despite the fact that there are numerous FSs in real 2D materials. Herein, we investigate how the FSs in graphdiyne (GDY) affect the anode performance based on first-principles calculations. Results show that both the internal and external FSs have much lower binding energies to Li atoms than perfect GDY, meaning FSs are more active in storing Li atoms. Then, the diffusion barriers of Li atoms on the internal and external FSs are only 0.42 and 0.47 eV, respectively, close to the 0.315 eV of surface sites and lower than the 0.638 eV of intercalation sites, indicating a good kinetics of Li atoms. In addition, due to the new electronic states from the C atoms with dangling bonds, the FSs convert the semiconductor characteristics of perfect GDY to metallic ones, which is helpful to the electronic conductivity. Our work demonstrates that the FSs in 2D materials are beneficial to the anode performance, which may enlighten the design of anode materials. The Royal Society of Chemistry 2023-08-04 /pmc/articles/PMC10402875/ /pubmed/37546217 http://dx.doi.org/10.1039/d3ra03446a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Zhu, Zixuan
Wang, Shuke
Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
title Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
title_full Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
title_fullStr Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
title_full_unstemmed Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
title_short Insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
title_sort insight into the effect of fracture surfaces in graphdiyne on the anode performance for lithium ion batteries
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10402875/
https://www.ncbi.nlm.nih.gov/pubmed/37546217
http://dx.doi.org/10.1039/d3ra03446a
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