Origins of fast diffusion of water dimers on surfaces

Wei Fang, Ji Chen, Philipp Pedevilla, Xin-Zheng Li (), Jeremy O. Richardson () and Angelos Michaelides ()
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Wei Fang: University College London
Ji Chen: University College London
Philipp Pedevilla: University College London
Xin-Zheng Li: Peking University
Jeremy O. Richardson: ETH Zurich
Angelos Michaelides: University College London

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: Abstract The diffusion of water molecules and clusters across the surfaces of materials is important to a wide range of processes. Interestingly, experiments have shown that on certain substrates, water dimers can diffuse more rapidly than water monomers. Whilst explanations for anomalously fast diffusion have been presented for specific systems, the general underlying physical principles are not yet established. We investigate this through a systematic ab initio study of water monomer and dimer diffusion on a range of surfaces. Calculations reveal different mechanisms for fast water dimer diffusion, which is found to be more widespread than previously anticipated. The key factors affecting diffusion are the balance of water-water versus water-surface bonding and the ease with which hydrogen-bond exchange can occur (either through a classical over-the-barrier process or through quantum-mechanical tunnelling). We anticipate that the insights gained will be useful for understanding future experiments on the diffusion and clustering of hydrogen-bonded adsorbates.

Date: 2020
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DOI: 10.1038/s41467-020-15377-8

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