posted on 2023-12-02, 03:43authored byHaofan Yang, Yu Che, Andrew I. Cooper, Linjiang Chen, Xiaobo Li
Donor–acceptor
heterojunctions in organic photocatalysts
can provide enhanced exciton dissociation and charge separation, thereby
improving the photocatalytic activity. However, the wide choice of
possible donors and acceptors poses a challenge for the rational design
of organic heterojunction photocatalysts, particularly for large ternary
phase spaces. We accelerated the exploration of ternary organic heterojunction
photocatalysts (TOHP) by using a combination of machine learning and
high-throughput experimental screening. This involved 736 experiments
in all, out of possible 4320 ternary combinations. The top ten most
active TOHPs discovered using this strategy showed outstanding sacrificial
hydrogen production rates of more than 500 mmol g–1 h–1, with the most active ternary material reaching
a rate of 749.8 mmol g–1 h–1 under
1 sun illumination. These rates of photocatalytic hydrogen generation
are among the highest reported for organic photocatalysts in the literature.