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Catalytic oxidation activity of Pt3O4 surfaces and thin films

: Seriani, N.; Pompe, W.; Colombi Ciacchi, L.


Journal of physical chemistry. B 110 (2006), Nr.30, S.14860-14869
ISSN: 1089-5647
ISSN: 1520-6106
ISSN: 1520-5207
Fraunhofer IWM ()
oxidation; thin film

The catalytic oxidation activity of platinum particles in automobile catalysts is thought to originate from the presence of highly reactive superficial oxide phases which form under oxygen-rich reaction conditions. Here we study the thermodynamic stability of platinum oxide surfaces and thin films and their reactivities towardoxidation of carbon compounds by means of first-principles atomistic thermodynamics calculations and molecular dynamics simulations based on density functional theory. On the Pt (111) surface the most stable superficial oxide phase is found to be a thin layer of PtO2, which appears not to be reactive toward either methane dissociation or carbon monoxide oxidation.