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We describe a first-principles statistical mechanics approach enabling us tosimulate the steady-state situation of heterogeneous catalysis. In a first stepdensity-functional theory together with transition-state theory is employed toobtain the energetics of all relevant elementary processes. Subsequently thestatistical mechanics problem is solved by the kinetic Monte Carlo method,which fully accounts for the correlations, fluctuations, and spatialdistributions of the chemicals at the surface of the catalyst understeady-state conditions. Applying this approach to the catalytic oxidation ofCO at RuO2(110), we determine the surface atomic structure and composition inreactive environments ranging from ultra-high vacuum (UHV) to technologicallyrelevant conditions, i.e. up to pressures of several atmospheres and elevatedtemperatures. We also compute the CO2 formation rates (turnover frequencies).The results are in quantitative agreement with all existing experimental data.We find that the high catalytic activity of this system is intimately connectedwith a disordered, dynamic surface ``phase'' with significant compositionalfluctuations. In this active state the catalytic function results from aself-regulating interplay of several elementary processes.

physical review. b, condensed matter and materials physics

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ru</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation atRuO2(110)