Browsing Physics by Subject "Thermodynamic stability"

Browsing Physics by Subject "Thermodynamic stability"

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  • Density functional theory study of Cu doped {0001} and {0112} surfaces of hematite for water splitting 
    Simfukwe, Joseph; Mapasha, Refilwe Edwin; Artur Braun; Diale, M. (Mmantsae Moche) (Cambridge University Press, 2018-02)
    Density Functional Theory (DFT) calculations study of Cu doped {0001} and {01-12} surfaces of hematite for enhanced water splitting have been carried out. The doping was restricted to planes in the vicinity of the surface, ...
  • Li states on a C–H vacancy in graphane : a first-principles study 
    Mapasha, Refilwe Edwin; Molepo, M.P.; Chetty, Nithaya (Royal Society of Chemistry, 2017)
    Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C–H pair vacancy defect (VCH) in a graphane monolayer on the thermodynamic stability, structural, magnetic ...