Tocci, G;
Michaelides, A;
(2014)
Solvent-Induced Proton Hopping at a Water-Oxide Interface.
J Phys Chem Lett
, 5
(3)
474 - 480.
10.1021/jz402646c.
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Abstract
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here, we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer for the widely studied and experimentally well-characterized water-ZnO(101̅0) interface. We find that upon going from a single layer of adsorbed water to a liquid multilayer, changes in the structure are accompanied by a dramatic increase in the proton-transfer rate at the surface. We show how hydrogen bonding and rather specific hydrogen-bond fluctuations at the interface are responsible for the change in the structure and proton-transfer dynamics. The implications of this for the chemical reactivity and for the modeling of complex wet oxide interfaces in general are also discussed.
| Type: | Article |
|---|---|
| Title: | Solvent-Induced Proton Hopping at a Water-Oxide Interface. |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/jz402646c |
| Publisher version: | http://dx.doi.org/10.1021/jz402646c |
| Language: | English |
| Additional information: | Copyright © 2014 American Chemical Society ACS AuthorChoice - Terms of Use CC-BY |
| 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.ucl.ac.uk/id/eprint/1462127 |
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