UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum

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. Green open access

[thumbnail of c4ta02044h.pdf]
Preview
Text
c4ta02044h.pdf

Download (558kB) | Preview

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
Downloads since deposit
106Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item