Abstract
In the present work different adsorption modes of trichloroethene on the PdCu alloy have been investigated systematically. With application of ab initio periodic density functional theory, some insights about these adsorption modes have been revealed. The two different (110) terminations of the Cu3Pd alloy have been employed as models for the surface region of the Cu50Pd50 alloy because of Cu segregation. They are based on the regular phase of the face-centered cubic (fcc) structure. The first model shows a mixed (Pd/Cu =1) top layer, whereas the other one is Cu-terminated. The analysis of the position of the center of the d-band projected on the Pd and Cu atoms of both surfaces indicated that the Pd atom in the alloy has similar reactivity to the pure metal surface, whereas the opposite trend has been found for the Cu atoms. This has also been confirmed by the adsorption energy, calculated for the distinct modes. Trichlorethene prefers to interact with the Pd atoms on the mixed PdCu surface. Both di-σ an...
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