Browsing Faculty of Engineering by Author "4c6389ee-04d5-47f6-957f-f2e9755e27a2"
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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 ... -
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 ...