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The adsorption of CO on Ni (001) and its coadsorption with K or S as studied with our all-electron full-potential linearized-augmented-plane-wave method show that (i) K modifies the electrostatic potential in the surface layer, produces an increased occupation of the CO antibonding 2^* states, and facilitates the dissociation of CO; (ii) in contrast, S interacts more covalently with the Ni surface and neighboring CO molecules thereby deactivating the surface and inhibiting CO dissociation.
Wimmer et al. (Mon,) studied this question.