Guiglion, P;
Butchosa, C;
Zwijnenburg, MA;
(2014)
Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum.
Journal of Materials Chemistry A
, 2
(30)
pp. 11996-12004.
10.1039/c4ta02044h.
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Abstract
A computational scheme to predict the thermodynamic ability of photocatalysts to drive both of the watersplitting half reactions, proton reduction and water oxidation, is discussed, and applied to a number of polymeric systems to explain their apparent inability to oxidise water. We predict that the poly(p-phenylene) (PPP) is thermodynamically unable to oxidise water and that PPP is hence unlikely to split water in the absence of an external electrical bias. For other polymers, however, for example carbon nitride, the lack of oxygen evolution activity appears kinetic in origin and hence a suitable co-catalyst could potentially transform them into true watersplitting photocatalysts.
| Type: | Article |
|---|---|
| Title: | Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c4ta02044h |
| Publisher version: | http://dx.doi.org/10.1039/c4ta02044h |
| Language: | English |
| Additional information: | This journal is © The Royal Society of Chemistry 2014. This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence |
| 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/1443256 |
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