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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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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 107
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required23-Jul-2018/Pristine_surfaces 2ODaelman, Nathanvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationDFT--851.15724855; eV
Login required23-Jul-2018/Pristine_surfaces 3ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--850.85554632; eV
Login required23-Jul-2018/Pristine_surfaces 4ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--850.46366733; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt02ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--856.91086238; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(28)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.13089733; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(29)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.13362929; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(31)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.05794417; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(32)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.05643614; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(33)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.99315560; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(34)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.99315560; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(35)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.99315560; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(28,29)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.94145637; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(29,31)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.92807448; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,32)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.67949672; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,35)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.84670575; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(32,33)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.06040163; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(34,35)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.54063469; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(35,36)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.54063469; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(28,29)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.13183929; eV
Login required23-Jul-2018/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(28,30)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.29845587; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 107
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