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

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

中国物理B ›› 2019, Vol. 28 ›› Issue (7): 78201-078201.doi: 10.1088/1674-1056/28/7/078201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

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

Shu-Ying Zhong(钟淑英), Jing Shi(石晶), Wen-Wei Luo(罗文崴), Xue-Ling Lei(雷雪玲)

Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang 330022, China

收稿日期:2018-12-22 修回日期:2019-05-07 出版日期:2019-07-05 发布日期:2019-07-05
通讯作者: Xue-Ling Lei E-mail:xueling@mail.ustc.edu.cn
基金资助:
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).

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

Shu-Ying Zhong(钟淑英), Jing Shi(石晶), Wen-Wei Luo(罗文崴), Xue-Ling Lei(雷雪玲)

Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang 330022, China

Received:2018-12-22 Revised:2019-05-07 Online:2019-07-05 Published:2019-07-05
Contact: Xue-Ling Lei E-mail:xueling@mail.ustc.edu.cn
Supported by:
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).

摘要/Abstract

摘要：

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.

关键词: graphene oxide, lithiation potential, sodiation potential, first-principles

Abstract:

Key words: graphene oxide, lithiation potential, sodiation potential, first-principles

中图分类号: (Lithium-ion batteries)

82.47.Aa

73.22.Pr (Electronic structure of graphene) 68.43.-h (Chemisorption/physisorption: adsorbates on surfaces)

钟淑英, 石晶, 罗文崴, 雷雪玲. First-principles insight into Li and Na ion storage in graphene oxide[J]. 中国物理B, 2019, 28(7): 78201-078201.

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[J]. Chin. Phys. B, 2019, 28(7): 78201-078201.

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

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

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