Adsorption of hydrogen, chlorine, and sulfur atoms on alpha-Cr2O3(0001) surfaces: A density functional theory investigation

作者：Nigussa K N; Nielsen K L; Borck O; Stovneng J A^*

来源：Corrosion Science, 2011, 53(11): 3612-3622.

DOI：10.1016/j.corsci.2011.07.005

• Metal coatings
• Modelling studies
• Oxide coatings

Adsorption of atomic H, Cl, and S on the chromyl (Cr=O), oxygen (O), and chromium (Cr) terminated alpha-Cr2O3(0001) surfaces is investigated using density functional theory (DFT). Adsorption of H is strongest on the Cr=O and O terminated surfaces. H preferably binds to O atoms of these surfaces. Adsorption of Cl and S atoms is strongest on the Cr terminated surface where the atoms preferably bond to Cr. Geometry preferences are explained by electronic structure analysis. Adsorption to Cr on the O terminated surface results in significant outward relaxation of the Cr atoms, causing significant bond breaking on the surface.

• 出版日期2011-11