Browsing Faculty of Engineering by Author "65fb2566-8358-407b-972e-f0230c29d7c5"
Now showing items 1-7 of 7
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Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: ab initio insights from density functional theory calculations
Ouma, Cecil N.M.; Modisha, Phillimon M.; Bessarabov, Dmitri (Elsevier, 2019)Ab initio calculations based on dispersion-corrected density functional theory were used to gain insight into the adsorption properties of reactants and products involved in the catalytic dehydrogenation of octahydroindole ... -
DFT + 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 Publishing, 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 ... -
Effect of dipole corrections and spin orbit coupling on tungsten dichalcogenides monolayer: a in silico first principles study
Obodo, Kingsley O.; Ouma, Cecil N.M.; Gebreyesus, Grebremedh; Obodo, Joshua T.; Braun, Moritz (IEEE, 2018)The structural and electronic properties of tungsten dichalogenides compounds (WS 2 , WSe 2 , WTe 2 ) were investigated from first principles calculations. We found that the structural and electronic properties changed ... -
In silico insights into the tunable magnetic properties of transition metal doped monolayer SnS2
Ouma, Cecil N.M.; Obodo, Kingsley O.; Braun, Moritz; Onani, Martin O.; Dejene, Francis B. (IEEE, 2018)Recent advancements in computation hardware and software has fueled the adoption of in silico techniques, such as density functional theory (DFT), as an investigative tool in materials' science. Hence, this study employs ... -
Influence of Tm, Ho and Er dopants on the properties of Yb activated ZnTiO3 perovskite: a density functional theory insight
Obodo, Kingsley O.; Ouma, Cecil N.M.; Noto, Luyanda L.; Mofokeng, Sefako J.; Braun, Moritz (IOP Publishing, 2018)Ab initio density functional theory calculations were employed to investigate the effect of Tm, Ho and Er substitutional dopants on the electronic and optical properties of Yb activated hexagonal zinc titanate (Yb:ZnTiO3). ... -
Metastability of the boron-vacancy complex in silicon: insights from hybrid functional calculations
Ouma, Cecil N.M.; Meyer, Walter E. (De Gruyter, 2018)Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the ... -
The prospect of hydrogen storage using liquid organic hydrogen carriers
Modisha, Phillimon M.; Ouma, Cecil N.M.; Garidzirai, Rudaviro; Bessarabov, Dmitri; Wasserscheid, Peter (ACS, 2019)Reducing CO2 emissions is an urgent global priority. The enforcement of a CO2 tax, stringent regulations, and investment in renewables are some of the mitigation strategies currently in place. For a smooth transition to ...