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Issue 30, 2014
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Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum

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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.

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

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Publication details

The article was received on 24 Apr 2014, accepted on 10 Jun 2014 and first published on 11 Jun 2014


Article type: Paper
DOI: 10.1039/C4TA02044H
Citation: J. Mater. Chem. A, 2014,2, 11996-12004
  • Open access: Creative Commons BY license
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    Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum

    P. Guiglion, C. Butchosa and M. A. Zwijnenburg, J. Mater. Chem. A, 2014, 2, 11996
    DOI: 10.1039/C4TA02044H

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