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


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.

Version notes

Added some clarifications to the text in places


Supplementary material

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