Metal Oxide Catalysts in Relation to Environmental Protection and Energy Conversion

We systematically explored the NO activation at the metal/oxide interfaces by the combination of the Sr3Ti2O7, Sr3Fe2O7, CeO2, anatase-TiO2, ZrO2, and γ-Al2O3 supports and the platinum-group metal cluster (Pd4, Pt4, and Rh4) using slab-model density functional theory calculations. These metal clusters can be strongly adsorbed at these metal oxide surfaces. The Pt4 and Rh4 clusters show larger adsorption energies compared to the Pd4 cluster, yet the γ-Al2O3(100) surface shows smaller adsorption energies than other metal oxide surfaces. One oxygen vacancy close to the metal cluster was constructed to evaluate the NO activation at those metal/oxide interfaces. The O atom of NO refills the oxygen vacancy after the NO dissociation, while the N adatom is left on the metal cluster. The exothermic process was identified for the NO activation except for the Sr3Fe2O7 case, indicating the significant role of the interplay between the metal cluster and oxygen vacancy.

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Metal Oxide Catalysts in Relation to Environmental Protection and Energy Conversion

Cited by 2 publications

References 108 publications

Porosity in Sr1−xCaxFeO3-δ oxygen carriers: The role of surface area and pretreatment on storage activity

Porosity in Sr1−xCaxFeO3-δ oxygen carriers: The role of surface area and pretreatment on storage activity

Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts

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