Deciphering the photophysical kinetics, electronic configurations and structural conformations of iridium-cobalt hydrogen evolution photocatalysts

Picosecond optical and X-ray absorption spectroscopies with time-dependent density functional theory revealed the reaction pathways, electronic and structural conformations of Ir-Co hydrogen evolution photocatalysts. The dyad bearing 2-phenylpyridine ancillary ligands produced more photoreduced Co(ii) than its 2-phenylisoquinoline analogue. These findings are important for designs of earth-abundant photosensitizers for photocatalytic applications.

Automated summary

Picosecond optical and X-ray absorption spectroscopies coupled with time-dependent density functional theory have revealed the reaction pathways, electronic and structural conformations of Ir-Co hydrogen evolution photocatalysts. The dyad with 2-phenylpyridine ancillary ligands produces more photo-reduced Co(ii) compared to its 2-phenylisoquinoline analogue. These findings are significant for the design of earth-abundant photosensitizers for photocatalytic applications.