Nanoparticle Modeling using DFT applications to nano catalysts of NbS2

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

Nanoparticle Modeling using DFT applications to nano catalysts of NbS2

7 / Mayo / 2018
3:30 pm
Sala Capitular

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.