Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426008 | Surface Science | 2006 | 9 Pages |
Abstract
Periodic-DFT has been used to study the acid-base properties of MgO(1Â 0Â 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 Clâ 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 OHâ 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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Authors
Frederik Tielens, Christian Minot,