Abstract
NOx chemistry on Al2O3 and Agn/Al2O3 (n ≤ 4) is investigated by density functional theory calculations. Three different terminations of α-Al2O3(0001) are considered, namely Al-terminated, fully hydroxyl-terminated, and partially oxygen-terminated. Weak adhesion energies are reported for Agn supported on Al- and hydroxyl-terminated surfaces, whereas Agn supported on partly oxygen-terminated surfaces are strongly bonded. This is connected to the charge state of the clusters: Agn clusters supported on Al- and hydroxyl-terminated surfaces remain close to an Ag0 state, whereas Agn clusters on partially oxygen-terminated surfaces are in an oxidized state. Adsorption properties of several reaction intermediates relevant for NOx chemistry, such as O, NO, NO2, and NO3, are investigated. Marked variations in adsorption energy are calculated as a function of cluster size. For Al- and partial O-termination there is a strong preference to adsorb at the edge of the Agn cluster. On the basis of the present results, the ...
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