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

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Improving the Quantum Capacitance of Graphene-Based Supercapacitors by the Doping and Co-Doping: First-Principles Calculations
ACS Omega ( IF 3.7 ) Pub Date : 2019-08-02 00:00:00 , DOI: 10.1021/acsomega.9b01359
Qiang Xu _{1,

2} , Guangmin Yang ₃ , Xiaofeng Fan ₁ , Weitao Zheng ₁

Affiliation

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.

中文翻译：

通过掺杂和共掺杂提高基于石墨烯的超级电容器的量子电容：第一性原理计算

我们基于第一性原理研究了具有B，N，P和S原子的掺杂/共掺杂石墨烯的稳定性，电子性能和量子电容。B，N，P和S原子与石墨烯牢固结合，所有松弛的体系均表现出金属行为。虽然具有高表面积的石墨烯可以增强双层电容，但其低量子电容限制了其在超级电容器中的应用。这是原始石墨烯中狄拉克点附近的有限状态密度的直接结果。我们发现单空位的三重氮和硫掺杂表现出相对稳定的结构和高量子电容。建议将它们用作对称超级电容器的理想电极材料。通过计算量子电容已证明了某些共掺杂石墨烯系统的优势。我们发现具有单空位的N / S和N / P共掺杂石墨烯适用于不对称超级电容器。通过引入掺杂剂和空位络合物，增强的量子电容有助于在狄拉克点附近和/或费米能级位移附近形成局部态。

更新日期：2019-08-02

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