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Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 3
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 2, 024704Article in journal (Refereed) Published
Abstract [en]

Ab initio molecular dynamics simulations are reported forwater-embedded TiO2 surfaces to determine the diffusive and reactive behavior at full hydration. A three-domain model is developed for six surfaces [rutile (110), (100), and (001), and anatase (101), (100), and (001)] which describes waters as hard (irreversibly bound to the surface), soft (with reduced mobility but orientation freedom near the surface), or bulk. The model explains previous experimental data and provides a detailed picture of water diffusion near TiO2 surfaces. Water reactivity is analyzed with a graph-theoretic approach that reveals a number of reaction pathways on TiO2 which occur at full hydration, in addition to direct water splitting. Hydronium (H3O+) is identified to be a key intermediate state, which facilitates water dissociation by proton hopping between intact and dissociated waters near the surfaces. These discoveries significantly improve the understanding of nanoscale water dynamics and reactivity at TiO2 interfaces under ambient conditions.

Place, publisher, year, edition, pages
2017. Vol. 147, no 2, 024704
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-145905DOI: 10.1063/1.4991381ISI: 000405669900025OAI: oai:DiVA.org:su-145905DiVA: diva2:1134711
Available from: 2017-08-21 Created: 2017-08-21 Last updated: 2017-08-21Bibliographically approved

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Agosta, LorenzoBrandt, Erik G.Lyubartsev, Alexander P.
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