Adsorption of CO and formation of carbonates at steps of pure and Co-doped SrTiO3 surfaces by DFT calculations

- Adsorption of CO on Co-doped SrTiO3 (1 1 0) facetted surfaces is studied with DFT.
- Steps substantially modify the surface reactivity: oxygen lattice can absorb CO.
- Stable carbonates inhibit CO2 desorption, a key step in the CO oxidation process.
- Co impurities stabilize O vacancies and slightly reduce the stability of carbonates.