Hydration Structures of MgO, CaO, and SrO (001) Surfaces

Using density functional theory (PBE functional), we show that the degree of surface hydroxylation increases in the MgO, CaO, SrO series, accompanied by an increase in water adsorption energy. Already for water coverage of two monolayers, structures with dissolved M 2+ ions are considerably more stable than the intact, nondissolved surface. The dissolved ions above the surface form different patterns including ordered ones (e.g., an infinite stripe) that are preferred for MgO(001) and CaO(001) and disordered ones that are favored for SrO(001). Contrary to previous assignments, an analysis of calculated X-ray photoelectron spectra shows that O(1s) signals arising from OH and H 2 O groups might coincide in the experimental spectrum.