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The adsorption and structure of Zn on a Pd(111) surface has been investigated using density functional theory (DFT). It could be shown that Zn prefers adsorption sites with a maximum amount of Pd neighbours on the Pd(111) surface. Zn does form a stable PdZn surface alloy on Pd(111) which shows a (2×1) structure. The surface energy of this surface alloy decreases with increasing numbers of PdZn layers...
The adsorption of methanol, formaldehyde, methoxy, carbon monoxide and water on a (2×1) PdZn surface alloy on Pd(111) has been studied using DFT calculations. The most stable adsorption structures of all species have been investigated with respect to the structure and the electronic properties. It was found that methanol is only weakly bound to the surface. The adsorption energy only increases with...
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