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The phase diagram of surface structures for the model catalyst RuO2(110) incontact with a gas environment of O2 and CO is calculated by density-functionaltheory and atomistic thermodynamics. Adsorption of the reactants is found todepend crucially on temperature and partial pressures in the gas phase.Assuming that a catalyst surface under steady-state operation conditions isclose to a constrained thermodynamic equilibrium, we are able to rationalize anumber of experimental findings on the CO oxidation over RuO2(110). We alsocalculated reaction pathways and energy barriers. Based on the various resultsthe importance of phase coexistence conditions is emphasized as these will leadto an enhanced dynamics at the catalyst surface. Such conditions may actuate anadditional, kinetically controlled reaction mechanism on RuO2(110).

physical review. b, condensed matter

Composition and structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">RuO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mn /><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo><mml:mn /></mml:math>surface in an<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:…

Composition and structure of theRuO2(110)surface in anO