DFT study of the water/MgO(100) interface in acidic and basic media

Frederik Tielens (1) , C Minot (1)

1 LCT - Laboratoire de chimie théorique

Periodic-DFT has been used to study the acid-base properties of MgO(100) 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. (c) 2005 Elsevier B.V. All rights reserved.

Domaines: Matériaux

Frederik Tielens, C Minot. DFT study of the water/MgO(100) interface in acidic and basic media. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2006, 600 (2), pp.357-365. ⟨10.1016/j.susc.2005.10.033⟩. ⟨hal-01361375⟩