  The phase diagram of surface structures for the model catalyst RuO2(110) in
contact with a gas environment of O2 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 RuO2(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 RuO2(110).
