Initial stages of oxidation for Cu-based catalysts using density functional theory

- The dissociation energies of O2 molecules increase with the coverage increasing.
- The binding strengths of O2 molecules decrease with the coverage increasing.
- The saturated coverage of O atoms on Cu(111), Cu(110) and Cu(100) surfaces are 0.25, 0.75 and 0.375 ML, respectively.
- O and O2 co-adsorb on Cu surface at room temperature.