Accelerated Discovery of Organic Polymer Photocatalysts for Hydrogen Evolution from Water through the Integration of Experiment and Theory.

ABSTRACT: Conjugated polymers are an emerging class of photocatalysts for hydrogen production where the large breadth of potential synthetic diversity presents both an opportunity and a challenge. Here, we integrate robotic experimentation with high-throughput computation to navigate the available structure-property space. A total of 6354 co-polymers was considered computationally, followed by the synthesis and photocatalytic characterization of a sub-library of more than 170 co-polymers. This led to the discovery of new polymers with sacrificial hydrogen evolution rates (HERs) of more than 6 mmol g^-1 h^-1. The variation in HER across the library does not correlate strongly with any single physical property, but a machine-learning model involving four separate properties can suc

SUBMITTER: Bai Y 

PROVIDER: S-EPMC7007211 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature