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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)

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-78

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  • ROOT
    • Molecular_Dynamics
    • Pristine_surfaces
    • Reaction_Paths
      • CO-oxidation
        • 2O
        • 4O
      • H2-conversion
    • Single-atom_Pt_CeO2
      • Pt-2O
      • Pt-3O
      • Pt-4O
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