Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2

By Karsten Reuter, Matthias Scheffler. 2003

370 citations recorded by the source corpus.

The phase diagram of surface structures for the model catalyst ${\mathrm{RuO}}_{2}(110)$ in contact with a gas environment of ${\mathrm{O}}_{2}$ and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend crucially on temperature and partial pressures in the gas phase. Assuming that a catalyst surface under steady-state operation conditions is close to a constrained thermodynamic equilibrium, we are able to rationalize a number of experimental findings on the CO oxidation over ${\mathrm{RuO}}_{2}(110).$ We also calculated reaction pathways and energy barriers. Based on the various results the importance of phase coexistence conditions is emphasized as these will lead to an enhanced dynamics at the catalyst surface. Such conditions may actuate an additional, kinetically controlled reaction mechanism on ${\mathrm{RuO}}_{2}(110).$

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/bc53383804056e621be8691fd602594f9ac93ade

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In Atomic and Molecular Physics, and Optics

In Catalysis

In Materials Chemistry

Citations in the corpus

The surface and materials science of tin oxide (2005, background): “For CO oxidation over RuO2 catalysts it has been shown that the best results should be obtainable when the RuO2(110) surface is close to the phase boundary of an oxygen rich and poor surface [223,224].”
AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions (2004, background): “That this is not the case in the discussed examples has to do with that the configurational entropy contribution to the Gibbs free energy of the surface phases has been neglected in the 8 corresponding studies (Reuter and Scheffler, 2003b).”