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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).

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