Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 6: Catalysis

O 6.9: Talk

Monday, March 16, 2015, 12:45–13:00, MA 043

Comparing facets: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO₂(111) — •Tongyu Wang and Karsten Reuter — Technische Universität München, Germany

Systematic studies on polycrystalline powders are an appealing link between detailed surface science work on single crystals and the supported nanoparticles in real catalysis. Recent such work on RuO₂ powders points at a prominent role of the hitherto little studied apical facets for the long-term catalytic activity [1]. At near-ambient reaction conditions, particularly the {111} facet establishes a super-O-rich termination that features a singly-coordinated O_cus species, similar to the exhaustively studied (110) facet. In this context we establish a first-principles kinetic Monte Carlo model for CO oxidation at RuO₂(111), rigorously using rate constants derived from density-functional theory. For stoichiometric and net-oxidizing feed our simulations predict a catalytic activity of this facet that is comparable to the one of RuO₂(110). This indeed supports the relevance of this facet in understanding the catalytic activity of RuO₂ nanoparticles. [1] D. Rosenthal et al., Z. Phys. Chem. (Muenchen Ger.) 57, 225 (2001); T. Wang, J. Jelic, D. Rosenthal, and K. Reuter, Chem. Cat. Chem. 5, 3398 (2013).