Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts.
- Schilling M University of Zurich, Department of Chemistry C Winterthurerstrasse, 190, CH-8057 Zurich, Switzerland. sandra.luber@chem.uzh.ch.
- Böhler M University of Zurich, Department of Chemistry C Winterthurerstrasse, 190, CH-8057 Zurich, Switzerland. sandra.luber@chem.uzh.ch.
- Luber S University of Zurich, Department of Chemistry C Winterthurerstrasse, 190, CH-8057 Zurich, Switzerland. sandra.luber@chem.uzh.ch.
- 2018-05-22
Published in:
- Dalton transactions (Cambridge, England : 2003). - 2018
English
In order to rationally design water oxidation catalysts (WOCs), an in-depth understanding of the reaction mechanism is essential. In this study we showcase the complexity of catalytic water oxidation, by elucidating how modifications of the pentapyridyl (Py5) ligand-framework influence the thermodynamics and kinetics of the process. In the reaction mechanism the pyridine-water exchange was identified as a key reaction which appears to determine the reactivity of the Py5-WOCs. Exploring the capabilities of in silico design we show which modifications of the ligand framework appear promising when attempting to improve the catalytic performance of WOCs derived from Py5.
- Language
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- English
- Open access status
- green
- Identifiers
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- DOI 10.1039/c8dt01209a
- PMID 29780997
- Persistent URL
- https://sonar.ch/global/documents/298932
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