CO adsorption on a Au/Ni(111) surface alloy-a DFT study.

The adsorption of CO on a Au/Ni(111) surface alloy has been investigated using ab initio density-functional calculations. We show that, in contrast to a Au adatom on a Ni(111) surface, a Au impurity binds CO only very weakly. In addition, the impurity induces a reduction of the adsorption energies which is strictly localized to its immediate neighbourhood. The consequences for possible reaction scenarios are discussed.