Improving the Quantum Capacitance of Graphene-Based Supercapacitors by the Doping and Co-Doping: First-Principles Calculations

被引:93
|
作者
Xu, Qiang [1 ,2 ,3 ]
Yang, Guangmin [4 ]
Fan, Xiaofeng [1 ,2 ]
Zheng, Weitao [1 ,2 ]
机构
[1] Jilin Univ, Key Lab Automobile Mat, Minist Educ, Changchun 130012, Jilin, Peoples R China
[2] Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Jilin, Peoples R China
[3] Changchun Inst Technol, Coll Prospecting & Surveying Engn, Changchun 130032, Jilin, Peoples R China
[4] Changchun Normal Univ, Coll Phys, Changchun 130032, Jilin, Peoples R China
来源
ACS OMEGA | 2019年 / 4卷 / 08期
关键词
DOPED GRAPHENE; OXYGEN REDUCTION; CARBON NANOTUBES; NITROGEN; PERFORMANCE; SULFUR; ELECTROCATALYST; CONFIGURATION; ELECTRODE; DEFECTS;
D O I
10.1021/acsomega.9b01359
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We explore the stability, electronic properties, and quantum capacitance of doped/co-doped graphene with B, N, P, and S atoms based on first-principles methods. B, N, P, and S atoms are strongly bonded with graphene, and all of the relaxed systems exhibit metallic behavior. While graphene with high surface area can enhance the double-layer capacitance, its low quantum capacitance limits its application in supercapacitors. This is a direct result of the limited density of states near the Dirac point in pristine graphene. We find that the triple N and S doping with single vacancy exhibits a relatively stable structure and high quantum capacitance. It is proposed that they could be used as ideal electrode materials for symmetry supercapacitors. The advantages of some co-doped graphene systems have been demonstrated by calculating quantum capacitance. We find that the N/S and N/P co-doped graphene with single vacancy is suitable for asymmetric supercapacitors. The enhanced quantum capacitance contributes to the formation of localized states near the Dirac point and/or Fermi-level shifts by introducing the dopant and vacancy complex.
引用
收藏
页码:13209 / 13217
页数:9
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