Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 107: Heterogeneous Catalysis: Theory II

O 107.5: Vortrag

Freitag, 24. März 2017, 11:30–11:45, TRE Phy

What is the Most Promising Dopant for the Deacon Process at RuO2 ? — •Zhen Yao and Karsten Reuter — Technische Universität München, Germany

The Deacon process is a sustainable way to recover high purity Cl2 from waste HCl in chemical industry. RuO2 is a most promising catalyst for this process, i.e. the catalytic oxidation of HCl to chlorine and water. A currently pursued route to further improve on its activity is a deliberate doping of the bulk oxide. To guide corresponding experimental endeavors we perform a density-functional theory based computational screening study for a wide range of metal dopant atoms at the RuO2(110) facet. We use a three-dimensional descriptor matrix, evaluating the rate-controlling Cl desorption energy, the dopant surface segregation energy, as well as the dopant stability against precipitation into bulk oxide grains. Our results suggest Cu doping to represent an optimum compromise between stability and catalytic activity enhancement.

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