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Density Functional Theory Calculations for the Quantum Capacitance Performance of Graphene-Based Electrode Material
journal contribution
posted on 2015-03-26, 00:00 authored by G. M. Yang, H. Z. Zhang, X. F. Fan, W. T. ZhengWith
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.