Effect of Nanostructuring on the Reactivity of Zirconia
- 2017 May 29
- Dissemination
- nanocluster , Catsense , dissemination , new , DFT
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
- 2016 Aug 07
- Dissemination
- dissemination , DFT , theory
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
- 2016 Aug 05
- Dissemination
- Paper , DFT
We have investigated the adsorption of CO on that system using DFT
Tuning the charge state of Ag and Au atoms
- 2016 Aug 05
- Dissemination
- dissemination , DFT
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
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