• Idongesit j. Mbonu
  • Ernest e. Ekereke
  • Terkumbur e. Gber
  • Cookey Iyen
  • Ismail Hossain
  • Godwin o. Egah
  • Ernest c. Agwamba
  • Adedapo s. Adeyinka
  • Hitler Louis
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 languageEnglish
Article number100439
JournalChemical Physics Impact
Volume8
DOIs
Publication statusPublished - 1 Jun 2024

    ASJC Scopus subject areas

  • Materials Science (miscellaneous)
  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Biophysics
  • Atomic and Molecular Physics, and Optics
  • Biochemistry

    WoS ResearchAreas Categories

  • Chemistry, Physical

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