کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1470752 990333 2010 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(1 1 1) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(1 1 1) surface
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Corrosion Science - Volume 52, Issue 8, August 2010, Pages 2643–2652
نویسندگان
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