Water on the MgO(001) Surface: Surface Reconstruction
and Ion Solvation
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Abstract
The
interaction of water with the MgO(001) surface under ambient
conditions is investigated by density functional theory combined with
statistical thermodynamics. For water loadings of more than one monolayer,
we show that the standard structure model, a fully hydroxylated surface,
needs to be revised. Reconstructed surfaces, involving hydrated/hydroxylated
Mg<sup>2+</sup> ions above the surface, are more stable. These findings
provide a consistent picture for surface hydroxylation between low
and high water coverage that is in agreement with available XPS data