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.
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ML and high-throughput screens find organic H2 photocatalysts
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The highest molecular HER was 28.3 μmol h−1 (5660 μmol g−1 h−1).
The highest HER among our molecular photocatalysts (ID153; see for structure) was 28.3 μmol h −1 (5660 μmol g −1 h −1 ), which is comparable to the highest HER (∼6000 μmol g −1 h −1 ) measured for the 175 conjugated polymers using the same experimental setup using a more design-led approach.
Five molecules (~1% of the library) reached 4040–5660 μmol g−1 h−1.
Despite being sourced simply on the basis of availability in our laboratory, rather than any more sophisticated rationale, ∼1% of the molecules in the library (5 in total) performed comparably (4040–5660 μmol g −1 h −1 ) to the highest HER (∼6000 μmol g −1 h −1 ) measured for the 175 conjugated polymers using the same experimental setup from a more design-led but much more synthetically expensive approach.
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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