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
![](https://www.yachaytech.edu.ec//wp-content/uploads/2018/03/ELudena-Perfil-01.jpg)
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.