Catalysis

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

Authors

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.

Content

Thumbnail image of polymer_water_splitting.pdf

Supplementary material

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