Berardo, E;
Zwijnenburg, MA;
(2015)
Modelling the Water Splitting Activity of a TiO 2 Rutile Nanoparticle.
The Journal of Physical Chemistry C
, 119
(24)
13384- 13393.
10.1021/acs.jpcc.5b01512.
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Abstract
We explore, from a theoretical perspective, the effect of particle size on the photocatalytic water splitting activity of TiO2 rutile (nano)particles by a combination of explicit quantum chemistry calculations on a hydroxylated rutile nanoparticle in a realistic solvation environment and a comparison with the calculated properties of bulk rutile (surfaces) from the literature. Specifically, we use density functional theory (DFT) and time-dependent DFT to calculate the nanoparticle thermodynamic driving force for the water splitting half-reactions and identify in the process the crucial role of self-trapping of the free charge carriers responsible for proton reduction and water oxidation.
| Type: | Article |
|---|---|
| Title: | Modelling the Water Splitting Activity of a TiO 2 Rutile Nanoparticle |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcc.5b01512 |
| Publisher version: | http://dx.doi.org/ 10.1021/acs.jpcc.5b01512 |
| Additional information: | Copyright © 2015 American Chemical Society. ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
| 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 Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1469131 |
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