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


Schilling, Mauro; Böhler, Michael; Luber, Sandra (2018). Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts. Dalton Transactions, 47(31):10480-10490.

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.

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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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:Inorganic Chemistry
Language:English
Date:1 January 2018
Deposited On:14 Feb 2019 14:41
Last Modified:25 Sep 2019 00:07
Publisher:Royal Society of Chemistry
ISSN:1477-9226
OA Status:Green
Publisher DOI:https://doi.org/10.1039/c8dt01209a
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting
  • : FunderUniversity of Zurich Research Priority Program
  • : Grant ID
  • : Project TitleSolar Light to Chemical Energy Conversion (LightChEC)

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