Abstract
The phase diagram of surface structures for the model catalyst in contact with a gas environment of 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 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
- Received 27 January 2003
DOI:https://doi.org/10.1103/PhysRevB.68.045407
©2003 American Physical Society