• 文献标题:   Density Functional Theory Calculations for the Quantum Capacitance Performance of Graphene-Based Electrode Material
  • 文献类型:   Article
  • 作  者:   YANG GM, ZHANG HZ, FAN XF, ZHENG WT
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Jilin Univ
  • 被引频次:   40
  • DOI:   10.1021/jp512176r
  • 出版年:   2015

▎ 摘  要

With first-principles density functional theory calculations; we demonstrate that quantum capacitance of graphene-based electrodes Can be improved by the N-doping, vacancy defects, and adsorbed transition-Metal atoms. The enhancement of the quantum capacitance can be contributed to the formation of localized states near Dirac point and/or shift of Fermi level induced by the defects and doping. In addition, the quantum Capacitance is found to increase monotonically following the increase of defect concentrations. It is also found that the localized states near Fermi level results in the spin-polarization effect.