Browsing Faculty of Engineering by Author "Obodo, Kingsley Onyebuchi"
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Density functional theory calculation of Ti3C2 MXene monolayer as catalytic support for platinum towards the dehydrogenation of methylcyclohexane
Obodo, Kingsley Onyebuchi; Ouma, Cecil Naphtaly Moro; Modisha, Phillimon M.; Bessarabov, Dmitri (Elsevier, 2020)The need for sustainable energy systems and reducing greenhouse gas emissions are key drivers in the development of liquid hydrogen organic carriers (LOHCs). Density functional theory calculations were performed on the ... -
DFT plus U studies of the electronic and optical properties of ReS2 mono-layer doped with lanthanide atoms
Obodo, Kingsley Onyebuchi; Ouma, Cecil N.M.; Gebreyesus, Grebremedh; Obodo, Joshua T.; Ezeonu, Stella O. (IOP, 2019)The structural, electronic and optical properties of various elements in the lanthanide series as dopant atoms in the triclinic mono-layered rhenium disulphide (ReS2) structure was evaluated using density functional theory ... -
Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential
Braun, Moritz; Obodo, Kingsley Onyebuchi (Springer, 2019)Finite element calculations have been performed in Cartesian coordinates using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp ... -
Removal of fluoride ions using a polypyrrole magnetic nanocomposite influenced by a rotating magnetic field
Aigbe, Uyiosa Osagie; Obodo, Kingsley Onyebuchi; Onyancha, Robert Birundu; Ukhurebor, Kingsley Eghonghon (RSC, 2020)The impact of a varying rotating magnetic field in stimulating adsorption of fluoride ions onto a polypyrrole magnetic nanocomposite synthesized via in situ a polymerization process was evaluated. Under the effect of a ... -
Removal of fluoride ions using a polypyrrole magnetic nanocomposite influenced by a rotating magnetic field. Correction
Aigbe, Uyiosa Osagie; Obodo, Kingsley Onyebuchi; Onyancha, Robert Birundu; Ukhurebor, Kingsley Eghonghon (RSC, 2020)