On the adsorption and formation of Pt dimers on the CeO2(111) surface

Bruix, Albert; Nazari, Fariba; Neyman, Konstantin M.; Illas, Francesc
December 2011
Journal of Chemical Physics;12/28/2011, Vol. 135 Issue 24, p244708
Academic Journal
The direct adsorption of Pt2 dimers on CeO2(111) and their formation from isolated adsorbed Pt atoms have been studied using periodic slab model calculations based on density functional theory and including the so-called on-site Hubbard parameter (GGA + U). In the most stable configuration Pt2 is found to be almost parallel to the surface; the electronic ground state is closed shell and there is no evidence of charge transfer towards or from the surface. The formation of Pt2 from two single adsorbed Pt atoms involves a rather small energy barrier of ∼0.10 eV only. On the contrary, dissociation of adsorbed Pt2 requires to overcome a considerable barrier of ∼1.43 eV. This indicates that once Pt2 is formed it will remain on the surface, thus likely triggering the growth of larger supported Pt particles.


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