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Structural models used in DFT calculations composed of Pd3 and Pd3O cluster placed on the (111) surface of CeO2 with and without a ceria surface oxygen vacancy (VO): (a) Pd3O/CeO2, (b) Pd3O/CeO2_VO, (c) Pd3/CeO2 (d) Pd3/CeO2_VO (color code: gray, Ce; pink, O; turquoise, Pd). The dashed circles represent surface oxygen vacancies. The codes between brackets are used in the following and pertain to states described in Figure S4.
