Fig. 8: DFT study of O2 activation in Pt10/CeO2 systems.
From: Overcoming activity/stability tradeoffs in CO oxidation catalysis by Pt/CeO2
a Optimized geometries of Pt10 clusters supported on CeO2(111), CeO2(110) and CeO2-V models. b, c optimized geometries of reactant (R), transition state (TS) and product (P) for O2 dissociation on (b) Pt10/CeO2(111) and (c) Pt10/CeO2-V models. The corresponding energy profiles are shown in (d), where solid circles correspond to O2 adsorbed on top of the cluster and open circles indicate a bridge mode of adsorption. e Calculated energy of interaction between Pt10/CeO2 and O2 to form partly oxidized Pt10Ox/CeO2 systems as a function of the number of O atoms x, and optimized geometries of partly oxidized Pt10O10/CeO2(111) and Pt10O10/CeO2-V systems. Ce, O and Pt atoms in the catalyst are depicted as gray, red and blue balls, and adsorbed O atoms are depicted as orange balls. The Ce4+ cations that are reduced to Ce3+ are highlighted in yellow.
