论文摘要
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 from0.16 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.
论文目录
文章来源
类型: 期刊论文
作者: 钟淑英,石晶,罗文崴,雷雪玲
来源: Chinese Physics B 2019年07期
年度: 2019
分类: 基础科学,工程科技Ⅰ辑,工程科技Ⅱ辑
专业: 无机化工,电力工业
单位: Institute of Physics and Communication & Electronics, Jiangxi Normal University
基金: Project supported by the National Natural Science Foundation of China(Grant No.11764019),the Education Department of Jiangxi Province,China(Grant No.GJJ170186),Science Foundation for PHDs of Jiangxi Normal University,China(Grant No.7957)
分类号: TQ127.11;TM912
页码: 521-526
总页数: 6
文件大小: 1017K
下载量: 8
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