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Updated: Jan 5, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Structural Evolution of Water on ZnO(10 0): From Isolated Monomers via Anisotropic H-Bonded 2D and 3D Structures to
Xiaojuan Yu1, Paul Schwarz2, Alexei Nefedov1
1Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), 76344, Eggenstein-Leopoldshafen, Germany.
Abstract:
The surface chemistry of water on zinc oxides is an important topic in catalysis and photocatalysis. Interaction of D2 O with anisotropic ZnO(10 0) surfaces was studied by IR reflection absorption spectroscopy using s- and p-polarized light incident along different directions. Interpretation of the experimental data is aided using isotopologues and DFT calculations. The presence of numerous species is revealed: intact monomers, a mixed 2D D2 O/OD adlayer, an anisotropic bilayer, and H-bonded 3D structures. The isolated water monomers are identified unambiguously at low temperatures. The thermally induced diffusion of water monomers occurs at elevated temperatures, forming dimers that undergo autocatalytic dissociation via proton transfer. Polarization- and azimuth-resolved IR data provide information on the orientation and strength of H-bonds within the 2D and 3D structures. Ab initio molecular dynamics simulations reveal strong anharmonic couplings within the H-bond network.
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