کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1470752 | 990333 | 2010 | 10 صفحه PDF | دانلود رایگان |

Spin polarized, DFT + U periodic calculations have been used to study the interaction of halides (X) with a (1 × 1)-hydroxylated NiO(1 1 1) surface, a model of passivated nickel. The exchange of surface OH groups by the X ions and the insertion of the halides in the anionic sub-surface layer have been investigated. The substitution of OH by halides is favored by a smaller size of the halide ions and by a lower substitution proportion. An atomistic thermodynamic approach including solvent effects allows us to construct phase diagrams of the surface terminations as a function of the Cl and F concentrations in the aqueous solution. The higher proportion of OH substitution by F, and the lower insertion energy, as compared to Cl, may be related to stronger corrosion caused by F as compared to Cl.
Journal: Corrosion Science - Volume 52, Issue 8, August 2010, Pages 2643–2652