On the adsorption and formation of Pt dimers on the CeO2(111) surface.
The direct adsorption of Pt(2) dimers on CeO(2)(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 Pt(2) 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 Pt(2) from two single adsorbed Pt atoms involves a rather small energy barrier of ~0.10 eV only. On the contrary, dissociation of adsorbed Pt(2) requires to overcome a considerable barrier of ~1.43 eV. This indicates that once Pt(2) is formed it will remain on the surface, thus likely triggering the growth of larger supported Pt particles.
Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Barcelona, Spain.
Albert
A
Bruix
Fariba
F
Nazari
Konstantin M
KM
Neyman
Francesc
F
Illas