Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study.

摘要: Density functional theory (DFT) quantum chemical calculations are used to determine adsorption energies and geometries of NO, NO2, CO2, H2O on a barium oxide (100) surface. The study includes two for NO2. All species form thermodynamically stable adsorbates, strength increases in the order NO2 < NO ≤ CO2. influence surface coverage energy is investigated all species, strong dependence observed. For chemisorbed, carbonate-type structure identified; from gas phase nonactivated. Numerical competitive adsorption/desorption equilibria four show that, under typical engine exhaust composition, BaO carbonated large extent. results indicate that carbon dioxide plays an essential role processes during NOx storage BaO, where it can block part available sites.