Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(1 1 1) surface |
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Authors: | A Bouzoubaa B Diawara N Audiffren |
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Affiliation: | a Laboratoire de Physico-Chimie des surfaces, CNRS-ENSCP (UMR 7045), Ecole Nationale Supérieure de Chimie de Paris, Chimie-ParisTech, 11 rue Pierre et Marie Curie, 75005 Paris, France b CINES, Centre Informatique National de l’Enseignement Supérieur, 950 rue de Saint Priest, 34097 Montpellier Cedex 5, France |
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Abstract: | 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. |
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Keywords: | A Nickel B Modelling studies C Passive film |
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