Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 24: Catalysis: Structural Effects
O 24.6: Talk
Tuesday, March 17, 2015, 11:45–12:00, MA 144
Microkinetics of the Deacon process over RuO2(110): Rate-determining steps and diffusion limitations — •Zhen Yao, Farnaz Sotoodeh, and Karsten Reuter — Technische Universität München
Cl2 is widely used in many chemical industries which produce HCl as byproduct. For a sustainable operation recycling HCl back to high purity Cl2 is therefore mandatory. In the corresponding oxidative Deacon process (4HCl + O2 → 2 Cl2 + 2H2O) RuO2 shows unique activities. Ultimately aiming for cheaper substitutes comprising earth-abundant metals, an atomic-scale understanding of what makes up for the special performance of RuO2 represents a first step.
We contribute to this endeavor by analyzing the Deacon reaction network on a RuO2(110) model catalyst with microkinetic simulations. Specific targets are the role of the trench-like surface geometry of RuO2(110), as well as the identification of the rate-limiting steps under varying operation conditions. For this we compare different mean-field and kinetic Monte Carlo models, and employ both first-principles and empirically determined rate constants.