Effect of Nanostructuring on the Reactivity of Zirconia
The reactivity of zirconia nanoparticles has been investigated by means of DFT+U calculations as a function of the morphology and stoichiometry.
Gold and Silver Clusters on TiO2 and ZrO2
The adsorption of Ag and Au atoms and Ag4 and Au4 clusters on the stoichiometric TiO2 (anatase) and ZrO2 (tetragonal) (101) surfaces has been investigated using DFT+U calculations
CO adsorption on a silica bilayer
We have investigated the adsorption of CO on that system using DFT
Tuning the charge state of Ag and Au atoms
The charge state of Ag and Au atoms and clusters (Ag4 and Au4, Ag5 and Au5) adsorbed on defectiveTiO2 anatase(101) and tetragonal ZrO2(101) has been systematically investigated as a function of