Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 2, Issue 30, Pages 11996-12004Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ta02044h
Keywords
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Funding
- UK Engineering and Physical Sciences Research Council (EPSRC) [EP/I004424/1]
- EPSRC [EP/F067496/1, EP/L000202/1]
- EPSRC [EP/I004424/1, EP/F067496/1, EP/J003921/1, EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L000202/1, EP/F067496/1, EP/J003921/1, EP/I004424/1] Funding Source: researchfish
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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.
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