Issue 30, 2016

A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne

Abstract

An investigation of the energetics and dynamics properties of sodium adsorption on graphyne and graphdiyne has been carried out by first-principles calculations. Graphyne (GY) and graphdiyne (GDY) is the single atomic layer structure of carbon six-member rings connected by one and two acetylenic linkages, respectively. Our calculated results indicate that a novel atomic hollow structure of graphyne and graphdiyne made up of sp- and sp2-hybridized carbon atoms reinforces not only the Na storage capacity but also the Na diffusion. For GY and GDY, the maximum sodium storage concentration is NaC4 and NaC3, respectively, far exceeding the upper limit of Na insertion into graphite to form the stage-II compound NaC12 and being also superior to the case of Li inserting into graphite to form LiC6. By only overcoming a smaller energy barrier of about 0.4 eV, Na ions can easily achieve two-dimensional diffusion on GY and GDY plane. Excellent performances of the sodium storage capacity and sodium diffusion ability make graphyne and graphdiyne promising candidates for the anode material used in sodium-ion batteries.

Graphical abstract: A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne

Supplementary files

Article information

Article type
Paper
Submitted
21 janv. 2016
Accepted
29 févr. 2016
First published
02 mars 2016

RSC Adv., 2016,6, 25594-25600

A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne

Z. Xu, X. Lv, J. Li, J. Chen and Q. Liu, RSC Adv., 2016, 6, 25594 DOI: 10.1039/C6RA01870J

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