Density functional study of Li/Na adsorption properties of single-layer and double-layer antimonenes

β-Antimonene, a stable two-dimensional material, has been successfully prepared recently. Experiments have demonstrated β-antimonene's excellent Li storage properties. Based on first-principles density functional theory (DFT), the adsorption properties of Li/Na atoms on single-layer antimonene...

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Bibliographic Details
Published in:RSC advances 2019-10, Vol.9 (56), p.3268-32619
Main Authors: Wei, Huilan, Sun, Jianping, Hu, Yifan, Li, Zhao, Ai, Mei
Format: Article
Language:English
Subjects:
Adsorption
Chemistry
Crystal structure
Density functional theory
Diffusion barriers
Dimensional stability
First principles
Interlayers
Properties (attributes)
Surface chemistry
Two dimensional materials
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Summary:β-Antimonene, a stable two-dimensional material, has been successfully prepared recently. Experiments have demonstrated β-antimonene's excellent Li storage properties. Based on first-principles density functional theory (DFT), the adsorption properties of Li/Na atoms on single-layer antimonene (SL-Sb) and double-layer antimonene (DL-Sb) have been studied. The optimal adsorption position of Li/Na atoms on SL-Sb is the V site with an adsorption energy of 1.91/1.46 eV. With the increase of Li adsorption density, the crystal structure of the antimonene changes significantly. The optimal adsorption position of Li on DL-Sb is the V2 site in the interlayer with an adsorption energy of 2.71 eV, and that of Na is the V1 site outside the surface with an adsorption energy of 1.72 eV. With the increase of the adsorption density of Li, the antimonene presented a trend of forming an alloy. Whereas with the increase of Na adsorption density, the antimonene retains its original structure. The diffusion barrier of Li/Na atoms on the SL-Sb surface is 0.22/0.13 eV, and outside the DL-Sb surface is 0.25/0.15 eV. In short, DL-Sb can maintain a stable structure with a large Li/Na storage density; the diffusion barriers of Li/Na atoms on antimonene are relatively low, which is beneficial to the rapid insertion/extraction. β-Antimonene, a stable two-dimensional material, has been successfully prepared recently.
ISSN:2046-2069
2046-2069
DOI:10.1039/c9ra06059f