Fang, W;
Chen, J;
Pedevilla, P;
Li, X-Z;
Richardson, JO;
Michaelides, A;
(2020)
Origins of fast diffusion of water dimers on surfaces.
Nature Communications
, 11
, Article 1689. 10.1038/s41467-020-15377-8.
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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.
| Type: | Article |
|---|---|
| Title: | Origins of fast diffusion of water dimers on surfaces |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/s41467-020-15377-8 |
| Publisher version: | https://doi.org/10.1038/s41467-020-15377-8 |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10094891 |
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