High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction.

Although there has been progress in designing organic photocatalysts, identifying and designing structurally distinct polymeric or molecular photocatalysts with high performance is still challenging. Using the properties of a set of well-known polymer photocatalysts, we performed a virtual screening of a large data set of around 50 000 organic semiconductors. In the initial stage, we looked for candidates with electronic properties similar to those of the best-performing photocatalysts. Next, we screened the data set using reactivity descriptors based on mechanisms derived from quantum chemical calculations for selected cases. We identified 33 candidates with high potential as photocatalysts for the hydrogen evolution reaction.