Density
Functional Theory Calculations for the Quantum
Capacitance Performance of Graphene-Based Electrode Material
G. M. Yang
H. Z. Zhang
X. F. Fan
W. T. Zheng
10.1021/jp512176r.s001
https://acs.figshare.com/articles/journal_contribution/Density_Functional_Theory_Calculations_for_the_Quantum_Capacitance_Performance_of_Graphene_Based_Electrode_Material/2182435
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.
2015-03-26 00:00:00
Density Functional Theory Calculations
Fermi level results
defect
Quantum Capacitance Performance
quantum capacitance