Pocket-shaped Ru-based Molecular Water Oxidation Catalysts
Title: Pocket-shaped Ru-based Molecular Water Oxidation Catalysts
SNIC Project: SNIC 2021/22-854
Project Type: SNIC Small Compute
Principal Investigator: Tianqi Liu <tianqil@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2021-12-01 – 2022-12-01
Classification: 10407


Artificial photosynthesis is one of the most promising techniques to produce H2 and O2. During the past decades, our group pioneered series of efficient Ru-bda (bda = 2,2'-bipyridine-6,6'-dicarboxylate) based complexes for water oxidation. This type of catalyst is the most efficient one to perform homogenous water oxidation and has also been immobilized on the surface of electrodes/semiconductors for fabricating electro/photoelectro-water oxidation devices.1-2 Normally, the Ru-bda family catalysts proceed water oxidation via the I2M mechanism (interaction of two metal oxide units), in this case, rates of site-isolated catalysts for water oxidation on electrodes are orders of magnitude lower than for freely diffusing catalysts in solution. In order to avoid the diffusion problems on electrodes, we have designed and synthesized several Ru-bda based catalysts with ‘pockets’, which allows water oxidation to proceed via single-site WNA (water nucleophilic attack) mechanism. To better understand and confirm the catalytic mechanism of the pocket Ru-bda, we would like to calculate free energy of water binding to metal, and identify the active site of water oxidation.