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Updated: Dec 26, 2025
Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
The water/ceria(111) interface: Computational overview and new structures
Andreas Röckert1, Jolla Kullgren1, Peter Broqvist1
1Department of Chemistry - Ångström Laboratory, Uppsala University, Box-538, Uppsala SE-75121, Sweden.
Abstract:
Thin film structures of water on the CeO2(111) surface for coverages between 0.5 and 2.0 water monolayers have been optimized and analyzed using density functional theory (optPBE-vdW functional). We present a new 1.0 ML structure that is both the lowest in energy published and features a hydrogen-bond network extending the surface in one-dimension, contrary to what has been found in the literature, and contrary to what has been expected due to the large bulk ceria cell dimension. The adsorption energies for the monolayer and multilayered water structures agree well with experimental temperature programmed desorption results from the literature, and we discuss the stability window of CeO2(111) surfaces covered with 0.5-2.0 ML of water.
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