TY - JOUR

T1 - Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation

AU - Mbonu, Idongesit j.

AU - Ekereke, Ernest e.

AU - Gber, Terkumbur e.

AU - Iyen, Cookey

AU - Hossain, Ismail

AU - Egah, Godwin o.

AU - Agwamba, Ernest c.

AU - Adeyinka, Adedapo s.

AU - Louis, Hitler

N1 - The authors want to convey their gratitude to everyone who has helped them with this project and to the Centre for high-performance computing (CHPC), South Africa. The research funding from the Ministry of Science and Higher Education of the Russian Federation (Ural Federal University Program of Development within the Priority-2030 Program) is gratefully acknowledged.

PY - 2024/6/1

Y1 - 2024/6/1

N2 - 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.

AB - 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.

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U2 - 10.1016/j.chphi.2023.100439

DO - 10.1016/j.chphi.2023.100439

M3 - Article

VL - 8

JO - Chemical Physics Impact

JF - Chemical Physics Impact

SN - 2667-0224

M1 - 100439

ER -