The potential scarcity, or not, of polymeric overall water splitting photocatalysts

07 March 2022, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We perform a high-throughput computational screening of a set of 3240 conjugated alternating binary co-polymers and homo-polymers, in which we predict their ability to drive sacrificial hydrogen evolution and overall water splitting when illuminated with visible light. We use the outcome of this screening to analyse how common the ability to drive either reaction is for conjugated polymers loaded with suitable co-catalysts, and to suggest promising (co-)monomers for polymeric overall water splitting catalysts.

Keywords

water splitting
polymeric photocatalysts
conjugated polymer
high-throughput virtual screening
hydrogen

Supplementary materials

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Electronic supporting information
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Supporting tables and figures.
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Screening results
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A CSV file containing the results of the high-throughput virtual screening of all (co-)polymers in the study.
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Monomer SMILES
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A CSV file containing the SMILES representation of all 80 monomers.
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