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Updated: Jun 14, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Proton transfer in adsorbed water dimers
Xiao Liang Hu1, Jirí Klimes, Angelos Michaelides
1London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK.
Water molecules on MgO(001) surfaces exhibit rapid proton transfer, even in small clusters. This occurs through facile dissociation and recombination, facilitated by surface interactions. This finding is crucial for understanding interfacial water behavior.
Area of Science:
- Surface science
- Computational chemistry
- Physical chemistry
Background:
- Understanding proton transfer mechanisms in interfacial water is critical for various chemical and biological processes.
- The role of surfaces in mediating proton dynamics is not fully understood.
Purpose of the Study:
- To investigate the mechanism of proton transfer in water adsorbed on the Magnesium Oxide (MgO)(001) surface.
- To determine the minimum cluster size required for facile proton transfer.
Main Methods:
- Density Functional Theory (DFT) simulations were employed.
- Simulations focused on water clusters on the MgO(001) surface.
Main Results:
- Rapid proton transfer was observed within dimers (clusters of two water molecules).
- Facile dissociation and recombination of water molecules were identified as key steps.
- A concerted, surface-mediated proton exchange between water and hydroxyl species was elucidated.
Conclusions:
- Proton transfer in interfacial water can occur rapidly even in small clusters.
- Surface-mediated proton transfer is a likely phenomenon in interfacial water systems.
- The relative energies of intact and dissociated water states influence proton transfer feasibility.
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