Abstract
Density functional theory (DFT) computation has been utilized to explore the effects of the transition metal oxides: CoO, CuO, NiO, and ZnO doping on the electronic properties, structural, and quantum capacitances of graphene oxide nanosheet. From the magnetic moment analysis CoO@GO was observed to have higher magnetic moment of 11.688 μB compared to the studied the transition metal oxide doped systems. Investigation into the electronic properties revealed that NiO@GO attained higher energy gap with value of 0.144 eV. It was observed that the GO O/C affects the bandgaps of the modelled systems. Perturbation theory analysis of fock matrix showed that CoO@GO and CuO@GO possessed higher second order stabilization energy with values 238.56 kcal/mol and 208.94 kcal/mol respectively. From the quantum capacitance studies, it was observed that the value of CQ for graphene oxide (GO) increased slightly from 72.276 µF/cm2 to ZnO@GO (121.550 µF/cm2) > NiO@GO (93.870 µF/cm2) > CoO@GO (90.52 µF/cm2) > CuO@GO (89.375 µF/cm2). The results obtained herein can provide an effective and simple new idea for the design of graphene-based supercapacitors that possess high energy density.
Original language | English |
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Article number | 100439 |
Journal | Chemical Physics Impact |
Volume | 8 |
DOIs | |
Publication status | Published - Jun 2024 |
Keywords
- DFT
- Graphene oxide
- Metal oxides
- Quantum capacitance
- Supercapacitor
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Biophysics
- Atomic and Molecular Physics, and Optics
- Biochemistry
- Materials Science (miscellaneous)
- Condensed Matter Physics
- Physics and Astronomy (miscellaneous)
- Physical and Theoretical Chemistry