Intimate interplay of theory and experiments in model catalysis

We briefly summarize our joint effort to understand catalytic reactions on the model catalyst RuO2(1 1 0) on the atomic scale, applying state-of-the-art density functional theory calculations and surface chemical characterizations in parallel. This intimate theory/experiment interplay allows us to gain new and deep insights into a catalytic system under investigation and to save recourses such as experimental and computing time as well as (wo)man power. Here we illustrate the utility of this intimate theory/experiment approach with a variety of recent examples related to the extraordinary activity of RuO2. The identification of RuO2(1 1 0) as the catalytically active state in the oxidation of CO on Ru(0 0 0 1) (Science 287 (2000) 1474) triggered a paradigm shift in model catalysis from the view of a rigid catalyst towards a structural and chemically flexible catalyst which adapts itself to the reaction conditions.