First-principles insight into Li and Na ion storage in graphene oxide

doi:10.1088/1674-1056/28/7/078201

Abstract

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.

Keywords: graphene oxide lithiation potential sodiation potential first-principles

Received: 22 December 2018
Revised: 07 May 2019
Accepted manuscript online:

PACS:	82.47.Aa	(Lithium-ion batteries)
	73.22.Pr	(Electronic structure of graphene)
	68.43.-h	(Chemisorption/physisorption: adsorbates on surfaces)

Fund:

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).

Corresponding Authors: Xue-Ling Lei
E-mail: xueling@mail.ustc.edu.cn

Cite this article:

Shu-Ying Zhong(钟淑英), Jing Shi(石晶), Wen-Wei Luo(罗文崴), Xue-Ling Lei(雷雪玲) First-principles insight into Li and Na ion storage in graphene oxide 2019 Chin. Phys. B 28 078201

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