Understanding the structure of isolated iridium sites anchored on a covalent triazine framework

As a showcase for experimentally accessible single-site catalysts, well-defined and characterized isolated Ir sites anchored on a covalent triazine framework (CTF) were investigated with computational methods. The resting states of the catalyst species after immobilization as well as after reduction at 400 ? could be identified. These resting states were found to not be the catalytically active species but pre-catalysts for the dehydrogenation of formic acid.

Automated summary

Computational methods were used to investigate well-defined and characterized isolated Ir sites anchored on a covalent triazine framework (CTF) as a showcase for experimentally accessible single-site catalysts. The resting states of the catalyst species after immobilization and after reduction at 400 ? were identified, and they were found not to be the catalytically active species but rather pre-catalysts for the dehydrogenation of formic acid.