We review the theoretical basis for quantum mechanical modelling of Nano-structures, placing particular emphasis in Density Functional Theory (DFT). We consider applications of DFT to determine the thermo dynamical stability of niobium sulfide Nano-catalysts promoted by transition metals. We discuss applications to the HDS (Hydrodesulfurization) process for Thiophene.
AGENDA YACHAY TECH
Nanoparticle Modeling using DFT applications to nano catalysts of NbS2
Eduardo Ludeña
We review the theoretical basis for quantum mechanical modelling of Nano-structures, placing particular emphasis in Density Functional Theory (DFT). We consider applications of DFT to determine the thermo dynamical stability of niobium sulfide Nano-catalysts promoted by transition metals. We discuss applications to the HDS (Hydrodesulfurization) process for Thiophene.