Browsing Faculty of Engineering by Author "9b282bad-9d1b-4113-9999-f497cadca39d"
Now showing items 1-5 of 5
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Ab initio insights on the effect of embedding lanthanide atoms on nitrogenated holey doped graphene (g-C2N)
Ouma, Cecil Naphtaly Moro; Obodo, Kingsley Onyebuchi; Braun, Moritz; Amolo, George Odhiambo (RSC, 2018)Within the density functional theory formalism with the Hubbard correction (DFT+U) we explore how the structural, electronic and magnetic properties of nitrogenated holey doped graphene (g-C2N) can be tuned through embedding ... -
Application of nanoparticles in biofuels: an overview
Sekoai, Patrick T.; Ouma, Cecil Naphtaly Moro; Du Preez, Stephanus Petrus; Modisha, Phillimon; Engelbrecht, Nicolaas; Bessarabov, Dmitri G. (Elsevier, 2019)Biofuels are fast advancing as alternative sources of renewable energy due to their non-polluting features and cost-competitiveness in comparison to fossil fuels. However, in order to fast-track their development, focus ... -
First principles study of single and multi-site transition metal dopant ions in MoS2 monolayer
Obodo, Kingsley Onyebuchi; Ouma, Cecil Naphtaly Moro; Besserabov, Dmitri; Obodo, Joshua Tobechukwu; Braun, Moritz (Elsevier, 2019)Using first-principles calculation, a systematic study on the effect of transition metal (TM: V, Cr, Mn, Fe, Co, Ni) dopant atoms in the MoS2 monolayer as potential spintronic, catalytic and optoelectronic materials were ... -
Insight into the adsorption of a liquid organic hydrogen carrier, perhydro-i-dibenzyltoluene (i ¼ m, o, p), on Pt, Pd and PtPd planar surfaces
Ouma, Cecil Naphtaly Moro; Modisha, Phillimon; Bessarabov, Dmitri (RSC, 2018)Liquid organic hydrogen carriers (LOHCs) are considered to be safe and efficient hydrogen storage media with high hydrogen storage capacities. Adsorption of the LOHC perhydro-i-dibenzyltoluene (i ¼ meta (m), ortho (o), ... -
Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations
Ouma, Cecil Naphtaly Moro; Bessarabov, Dmitri; Obodo, Kingsley Onyebuchi; Braun, Moritz; Amolo, George Odhiambo (Elsevier, 2019)The catalytic activity for hydrogen evolution reaction (HER) in monolayer TcS2 has been investigated using vander Waals corrected density functional theory. Also, the influence of transition metal dopants (Fe, Co, Ni, Pd ...