Nicola Seriani

Platinum Oxides in Heterogenous Catalysis: Simulation of Thermodynamic and Chemical Properties Nicola Seriani

Platinum is the main active component in catalytic converters for exhaust gas treatment and in gas sensors. The catalytic oxidation activity of platinumparticles might be influenced by the presence of superficial oxide phases which form under oxygen-rich reaction conditions. Still, thermodynamic and chemical properties of platinum oxides were until recently poorly characterized. In the present book, the thermodynamic stability of bulk phases of platinum oxides and their thin films is studied, as well as their reactivities towards oxidation of carbon compounds by means of first-principles thermodynamics calculations and molecular dynamics simulations based on density functional theory. Bulk Pt3O4 is thermodynamically stable in a region around 900 K at atmospheric pressure. Results of simulations indicate a high catalytic oxidation activity of Pt3O4 phases that can be relevant in the context of Pt-based automobile catalysts and gas sensors. The book is directed at engineers and scientists working in research and development in the field of heterogenous catalysis.