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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 M2+. 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 H2O groups might coincide in the experimental spectrum.
| Verfasserangaben: | Milan Oncak, Radoslaw Wlodarczyk, Joachim Sauer |
|---|---|
| DOI: | https://doi.org/10.1021/acs.jpcc.6b07434 |
| ISSN: | 1932-7447 |
| Titel des übergeordneten Werks (Englisch): | The journal of physical chemistry : C, Nanomaterials and interfaces |
| Verlag: | American Chemical Society |
| Verlagsort: | Washington |
| Publikationstyp: | Wissenschaftlicher Artikel |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2016 |
| Erscheinungsjahr: | 2016 |
| Datum der Freischaltung: | 22.03.2020 |
| Band: | 120 |
| Seitenanzahl: | 8 |
| Erste Seite: | 24762 |
| Letzte Seite: | 24769 |
| Fördernde Institution: | German Research Foundation (DFG) [CRC 1109]; Cluster of Excellence "Unifying Concepts in Catalysis"; Alexander von Humboldt Foundation |
| Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer Review: | Referiert |
