Abstract
The interaction between an active oxide and an oxide support plays a critical role in controlling the reactivity of oxide-on-oxide catalysts. In the present study, the reactivity of a small ceria cluster (Ce2O4) supported on the reducible monoclinic zirconia and the irreducible γ-alumina was investigated using the first-principles density functional theory method. Our results showed that the binding energies of the Ce2O4 cluster on the supporting ZrO2(111) and γ-Al2O3(100) substrates are −5.32 and −4.06 eV, respectively, indicating a very strong interaction. On the basis of these oxide-on-oxide model catalysts, the effects of supports on the reactivity of Ce2O4 cluster were probed by the adsorption of CO2 and CO. The acidic CO2 molecule chemisorbs at the O sites of the cluster, forming a carbonate-like (CO32−) species through an acid−base interaction. Neither ZrO2(111) nor γ-Al2O3(100) exhibits a significant effect on CO2 adsorption over the supported Ce2O4 cluster. In contrast, the reactive adsorption of...
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