Mn-based molecular catalysts for water oxidation
Title: Mn-based molecular catalysts for water oxidation
SNIC Project: SNIC 2020/13-111
Project Type: SNIC Small Compute
Principal Investigator: Tianqi Liu <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-12-01 – 2021-12-01
Classification: 10407


The production of hydrogen by splitting water is likely to be important processes in the future provision of clean fuels. Water oxidation is proved to be bottleneck for the development of artificial photosynthesis as it provides electrons and protons that are essential to the generation of hydrogen or carbon-based fuels. Polynuclear clusters gives rise to redox flexibility that is expected to be advantageous when reactions involve multi-electron transfer. In 2016, a Fe-based pentanuclear catalyst was reported for oxidizing water. We synthesized and characterized three pentanuclear complexes (Co5L6, Ni5L6, Mn5L6, LH = 3,5-bis(2-pyridyl)pyrazole) and evaluated the catalytic performance. Only redox-rich Mn-based cluster shows the catalytic activity, indicating the importance of redox-rich elements in water oxidation. I would like to calculate free energy of water binding to metal, and identify the active site of water oxidation.