Seriani, N.N.SerianiPompe, W.W.PompeColombi Ciacchi, L.L.Colombi Ciacchi2022-03-032022-03-032006https://publica.fraunhofer.de/handle/publica/21127410.1021/jp063281r2-s2.0-33748340474The 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.enoxidationthin film620541journal article