SA_Pt/CeO2
Accompanying data of the publication called 'Dynamic charge and oxidation state of Pt/CeO2 single atom catalyst' by N. Daelman, M. Capdevila-Cortada and N. López. Included structures are: - The pristine nO configurations - The various electron localization configurations of SA Pt-nO and each of its oxidation states (as shown in Fig. 1) - The starting structures prior to heating of the Molecular Dynamics simulations - The intermediates in the CO oxidation over Pt-2O and Pt-4O and water formation over Pt-4O (as portrayed in Fig. 4 and listed in Supplementary Table S4)
CC-BY-4.0
The original dataset source can be reviewed here
View as
- ROOT
- Molecular_Dynamics
- Pristine_surfaces
- Reaction_Paths
- CO-oxidation
- 2O
- 4O
- H2-conversion
- CO-oxidation
- Single-atom_Pt_CeO2
- Pt-2O
- Pt-3O
- Pt-4O