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• Systematic study of 3d transition metal-doped CNTs. • V(Cr, Mn, Co)-doped CNTs show spin-polarization effects. • The 3d transition metal doping makes a big difference to the energy band. • 3d transition metal doping increases the quantum capacitance. • Ni-CNT has the largest quantum capacitance near zero potential. Supercapacitors are valued as one of the new green energy storage devices, but the low energy density limits the wide application of supercapacitors. In this paper, the effects of 3d transition metal doped on electronic structure and quantum capacitance of carbon nanotubes are investigated using DFT. The calculations show that elemental doping has caused the break-up of two degenerate states near the Fermi level, quasi-local state changes in the energy band, and the creation of new energy bands. The doping of V(Cr, Mn, Co) causes spin polarization in the energy band. The change in energy band affects the density of states near the Fermi level, effectively increasing the quantum capacitance and surface charge density of the carbon nanotube electrode. The quantum capacitance of Ni-doped carbon nanotubes is the largest, at 59.74 µF/cm2. In the range of water stability, Ti(V, Gr, Mn, Co)-CNT are suitable for use as electrode materials in symmetrical double layer supercapacitors. Sc(Fe, Cu, Zn)-CNT is suitable for use as anode materials in asymmetric double layer supercapacitors. Ni-CNT is suitable for use as a cathode material for asymmetric double layer supercapacitors. This study verifies the feasibility of 3d transition metal doping to improve the quantum capacitance of carbon nanotube electrodes. [Display omitted] [ABSTRACT FROM AUTHOR]

Nitrogen shows a positive influence on the ORR activity of certain catalysts, such as N-doped carbon and N-doped ZrO 2 . In this paper, we report a method to dope nitrogen into La 2 Zr 2 O 7 nanoparticles by the sol-gel process combined with ammonolysis. XPS results indicate that the nitrogen content in La 2 Zr 2 O 7 is approximately 0.92 at.%. Compared to the ORR activity of La 2 Zr 2 O 7 , ORR activity of the N-doped La 2 Zr 2 O 7 is considerably enhanced. Density functional theory (DFT) calculations indicate that the band gap is reduced in N-doped La 2 Zr 2 O 7 , which may be one of the factors that contribute to the improvement. [ABSTRACT FROM AUTHOR]