DFT study of the water/MgO(1 0 0) interface in acidic and basic media |
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Authors: | Frederik Tielens |
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Affiliation: | Laboratoire de Chimie Théorique, UMR 7616 CNRS, Université P. et M. Curie, Case 137, Tour 23-22, 4 Place Jussieu, Paris 75252 Cedex 05, France |
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Abstract: | Periodic-DFT has been used to study the acid-base properties of MgO(1 0 0) layers interconnected with an ice filling. The insertion of HCl by substitution of one water molecule shows that all the protons are adsorbed on the surface oxygen atoms forming hydroxyl groups; the Cl− ions are weakly bound to surface cations, generating a monolayer with the adsorbed water molecules. For the insertion of NaOH also by substitution of one water molecule, it is found that OH− ions remain in solution close to the Na+ ions, forming ion pairs or chains. Depending on the number of water molecules present, the sodium ions are bi-, tri- or tetra-coordinated. Finally, some aspects concerning corrosion have been highlighted. |
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Keywords: | DFT MgO Adsorption Water dissociation HCl NaOH |
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