Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 31: Heterogeneous Catalysis: Theory

O 31.3: Talk

Tuesday, March 8, 2016, 11:00–11:15, S053

First-principles computational screening of dopants to improve the Deacon process over RuO₂(110) — •Zhen Yao, Farnaz Sotoodeh, and Karsten Reuter — TU München, Germany

Cl₂ is widely used in many chemical industries which produce HCl as byproduct. Recycling HCl back to high purity Cl₂ is therefore mandatory for a sustainable operation. RuO₂ shows unique activity for the corresponding route along the Deacon process, i.e. the catalytic oxidation of HCl to chlorine and water.

One possibility to further improve this performance is a doping of the oxide matrix. With the aim of guiding experimental activities through chemical compound space, we perform a density-functional theory based computational screening study over a wide range of transition metal dopants. Previous work suggested the chlorine desorption from the surface as a rate-controlling step [1,2]. We correspondingly employ the Cl adsorption energy and dopant segregation energy as descriptors to assess activity and stability. Among the metals screened, Cu, Ag, and Zn emerge as most promising dopants.

[1] S. Zweidinger et al., J. Phys. Chem. C. 112, 9966 (2008).

[2] A. P. Seitsonen et al., J. Phys. Chem. C. 114, 22624 (2010).