Abstract
Density functional theory calculations are used to explore water adsorption on BaO(001). The stable configuration is found to be a novel hydroxide pair. A detailed analysis demonstrates that the electrostatic repulsion between the species is screened by cations and that the net interaction is provided by hydrogen bonding. Ab initio molecular dynamics at low coverage reveals that the pair is stable at elevated temperatures. The large structural flexibility of the hydoxylated surface may, however, lead to pair dissociation at high coverage. Simulations of a mixed overlayer uncover proton transfer between and OH groups.
- Received 21 February 2008
DOI:https://doi.org/10.1103/PhysRevB.77.245419
©2008 American Physical Society