Browsing by Subject "Hydrogenation"

Browsing by Subject "Hydrogenation"

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  • First principles calculations of pentaheptite graphene and boronitrene derivatives 
    Molepo, Mahlanga P.; Mapasha, Refilwe Edwin; Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Elsevier, 2014-09)
    We perform first principles density functional calculations to study the stability, structural and electronic properties of pentaheptite graphene and boronitrene derivatives. These systems are comprised of an infinite ...
  • Fischer carbene complexes of iridium(I) for application in catalytic transfer hydrogenation 
    Ramollo, G Kabelo; Strydom, Ian; Fernandes, Manuel A.; Lemmerer, Andreas; Ojwach, Stephen O.; Van Wyk, Juanita L.; Bezuidenhout, Daniela Ina (American Chemical Society, 2020-03-26)
    New examples of the very rare class of iridium(I) Fischer carbene complexes (FCCs) are reported from the facile transmetalation from group 6 FCCs. Postcomplexation modification of either the carbene ligand or the ancillary ...
  • Gas-limited hydrogenation of 1-octene in a packed bed reactor 
    Reynders, Frederik Jakobus Wilhelm (University of Pretoria, 2011)
    Please read the abstract in the dissertation. Copyright
  • Mechanical properties of hydrogenated bilayer graphene 
    Andrew, Richard Charles; Mapasha, Refilwe Edwin; Chetty, Nithaya (AIP Publishing LLC, 2013)
    Using first principles methods, we study the mechanical properties of monolayer and bilayer graphene with 50% and 100% coverage of hydrogen. We employ the vdW-DF, vdW-DF-C09x and vdW-DF2-C09x van der Waals functionals ...
  • Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene 
    Mapasha, Refilwe Edwin; Andrew, Richard Charles; Chetty, Nithaya (Elsevier, 2013-10)
    We investigate all hydrogen configurations that exist in a 1 1 unit cell of bilayer graphene at 100% coverage to find the low energy competing configurations using density functional theory (DFT). Other unique ...