Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts

Dalton Transactions : an International Journal of Inorganic Chemistry
Mauro SchillingSandra Luber

Abstract

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.

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Citations

Apr 15, 2020·Journal of Computational Chemistry·Ruocheng Han, Sandra Luber
Jul 22, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Ademola Soyemi, Tibor Szilvási
Mar 26, 2020·Journal of Chemical Theory and Computation·Mauro SchillingSandra Luber

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Software Mentioned

Turbomole
Py5

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