文献详情
Single-atom Fe and N co-doped graphene for lithium-sulfur batteries: a density functional theory study
文献类型期刊
作者Zeng, Qing-Wen[1];Hu, Ri-Ming[2];Chen, Zhi-Bin[3];Shang, Jia-Xiang[4]
机构
2019
通讯作者Shang, JX (reprint author), Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China.
期刊名称MATERIALS RESEARCH EXPRESS影响因子和分区
来源信息年:2019  卷:6  期:9  
6
期刊信息MATERIALS RESEARCH EXPRESS影响因子和分区  ISSN:2053-1591
9
关键词lithium-sulfur batteries; anchoring materials; density functional theory; single-atom Fe and N co-doped graphene
增刊正刊
摘要Shuttle effect caused by the dissolution and diffusion of lithium polysulfides (Li2Sn) in electrolytes is the main reason that hinders the application of lithium-sulfur batteries. The introduction of anchoring materials to adsorb Li2Sn is an effective way to overcome this problem and achieve long-term cycling stability. In this work, a systematical density functional theory study of single-atom Fe and N co-doped graphene (FeNx (x = 1, 2, 3, 4)) is conducted to elaborate the anchoring mechanism. We investigate the adsorption of Li2Sn on FeNx and study the detailed interaction and electronic structure. It is proved that there is strong interaction between FeNx and Li2Sn, which will inhibit the dissolution and diffusion of Li2Sn (n = 4, 6, 8) and is beneficial to the uniform nucleation of Li2S and Li2S2. In addition, the stability of FeNx can be improved by increasing the number of N coordination. Finally, the adsorption energy can be adjusted by doping concentration of atoms. Hence, our work reveals in detail the mechanism how FeNx improve the performance of lithium-sulfur batteries. It is of guiding significance to the screening and design of anchoring materials in the future.
收录情况SCIE(WOS:000478822500001)  
所属部门材料科学与工程学院
DOI10.1088/2053-1591/ab33ad
百度学术Single-atom Fe and N co-doped graphene for lithium-sulfur batteries: a density functional theory study
语言外文
ISSN2053-1591
人气指数70
浏览次数70
基金National Natural Science Foundation of China [51371017]
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