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Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

Futera, Z; English, NJ; (2016) Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces. Journal of Chemical Physics , 145 (20) , Article 204706. 10.1063/1.4967520. Green open access

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Abstract

We have performed non-equilibrium molecular dynamics simulations of various TiO2/water interfaces at ambient temperature in presence of oscillating electric fields in frequency range 20–100 GHz and RMS intensities 0.05–0.25 V/Å. Although the externally applied fields are by one order of magnitude lower than the intrinsic electric field present on the interfaces (∼1.5–4.5 V/Å), significant non-thermal coupling of rotational and translational motion of water molecules was clearly observed. Enhancement of the motion, manifested by increase of diffusivity, was detected in the first hydration layer, which is known to be heavily confined by adsorption to the TiO2 surface. Interestingly, the diffusivity increases more rapidly on anatase than on rutile facets where the adsorbed water was found to be more organized and restrained. We observed that the applied oscillating field reduces number of hydrogen bonds on the interface. The remaining H-bonds are weaker than those detected under zero-field conditions; however, their lifetime increases on most of the surfaces when the low-frequency fields are applied. Reduction of adsorption interaction was observed also in IR spectra of interfacial water where the directional patterns are smeared as the intensities of applied fields increase.

Type: Article
Title: Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4967520
Publisher version: https://doi.org/10.1063/1.4967520
Language: English
Additional information: This is the published version of record. For information on re-use, please refer to the publisher’s terms and conditions.
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
URI: https://discovery.ucl.ac.uk/id/eprint/10037729
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