Photochemistry
ML and high-throughput screens find organic H2 photocatalysts
Open access · cc by · source: Europe PMC
Screening 572 then 96 organic molecules under identical HER conditions, plus ML, uncovered unexpected molecular photocatalysts rivaling conjugated polymers.
Key findings
About 1% of the library matched polymer-level HERs; aryl carbonyls and triplet-related optoelectronic descriptors correlated with activity; an adaptive ML advisor found active catalysts faster than random sampling.
Methodology
Authors measured sacrificial photocatalytic hydrogen evolution for hundreds of laboratory-available aromatics under one solar-simulator protocol with Pt and triethylamine/methanol, then trained unsupervised and supervised ML models (including SOAP-KNN and MLP classifiers) and tested a 96-molecule blind set.
Limitations
The screen is sacrificial HER with photodeposited Pt, not water-splitting without a hole scavenger, and the 668-molecule set is still a tiny slice of organic chemical space.
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