Superflexible C-graphyne as a promising anode material for lithium-ion batteries
The breakthrough in the synthesis of graphyne, graphdiyne and graph-4-yne stimulates interest in studying new members of the graphyne family for promising applications. In this work, a new allotrope of graphyne with excellent stability and an ultrahigh specific surface area of 4255 m 2 g −1 , named...
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Published in | Journal of materials chemistry. A, Materials for energy and sustainability Vol. 7; no. 29; pp. 17357 - 17365 |
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Main Authors | , , , , , |
Format | Journal Article |
Published |
23.07.2019
|
Online Access | Get full text |
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Summary: | The breakthrough in the synthesis of graphyne, graphdiyne and graph-4-yne stimulates interest in studying new members of the graphyne family for promising applications. In this work, a new allotrope of graphyne with excellent stability and an ultrahigh specific surface area of 4255 m
2
g
−1
, named C
68
-graphyne, is predicted by first principles calculations. Mechanical tests reveal that C
68
-graphyne exhibits much smaller in-plane tensile stiffness (∼50.5 N m
−1
) and out-of-plane bending stiffness (∼0.5 eV) than graphene (in-plane tensile stiffness 350 N m
−1
and out-of-plane bending stiffness 1.4 eV), suggesting C
68
-graphyne as a superflexible material. Meanwhile, our results show that monolayer C
68
-graphyne is a semiconductor with a direct band gap of 1.0 eV, which can be tuned by strain-engineering, and the calculated carrier mobility is as high as 1.81 × 10
5
to 2.97 × 10
5
cm
2
V
−1
s
−1
at 300 K. Finally, the potential application of C
68
-graphyne as an anode material for lithium-ion batteries is explored and predicted. The calculated results show highly efficient charge transfer from the adsorbed Li ions to C
68
-graphyne yet a low diffusion barrier for Li ions in C
68
-graphyne for fast charge/discharge rates. The storage capacities for Li in monolayer and bilayer C
68
-graphyne are calculated to be as high as 1954 and 1675 mA h g
−1
, respectively. These features make C
68
-graphyne a promising anode material for lithium-ion batteries with excellent energy storage capacities as well as fast charge/discharge rates.
A new graphyne with high stability, excellent flexibility and carrier mobility is theoretically predicted as a promising anode material for lithium-ion batteries with high capacity. |
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Bibliography: | 10.1039/c9ta05955e Electronic supplementary information (ESI) available. See DOI |
ISSN: | 2050-7488 2050-7496 |
DOI: | 10.1039/c9ta05955e |