First-principles insight into Li and Na ion storage in graphene oxide Project supported by the National Natural Science Foundation of China (Grant No. 11764019), the Education Department of Jiangxi Province, China (Grant No. GJJ170186), and Science Foundation for PHDs of Jiangxi Normal University, China (Grant No. 7957)

The structural, electronic, and adsorption properties of Li/Na ions on graphene decorated by epoxy groups are investigated by first-principles calculations based on density functional theory. Our results show that the concentration of epoxy groups remarkably affects the structural and electronic pro...

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Bibliographic Details
Published in:Chinese physics B 2019-07, Vol.28 (7)
Main Authors: Zhong, Shu-Ying, Shi, Jing, Luo, Wen-Wei, Lei, Xue-Ling
Format: Article
Language:English
Subjects:
first-principles
graphene oxide
lithiation potential
sodiation potential
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Summary:The structural, electronic, and adsorption properties of Li/Na ions on graphene decorated by epoxy groups are investigated by first-principles calculations based on density functional theory. Our results show that the concentration of epoxy groups remarkably affects the structural and electronic properties of graphene. The bandgaps change monotonically from 0.16 eV to 3.35 eV when the O coverage increases from 12.5% to 50% (O/C ratio). Furthermore, the highest lithiation potential of 2.714 V is obtained for the case of graphene oxide (GO) with 37.5 % O coverage, while the highest sodiation potential is 1.503 V for GO with 12.5% O coverage. This clearly demonstrates that the concentration of epoxy groups has different effects on Li and Na storage in GO. Our results provide a new insight into enhancing the Li and Na storage by tuning the concentration of epoxy groups on GO.
ISSN:1674-1056
DOI:10.1088/1674-1056/28/7/078201