Article ; Online: Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts.
Dalton transactions (Cambridge, England : 2003)
2018 Volume 47, Issue 31, Page(s) 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 ( ...
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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Language | English |
Publishing date | 2018-08-21 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1472887-4 |
ISSN | 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226 |
ISSN (online) | 1477-9234 ; 1364-5447 |
ISSN | 0300-9246 ; 1477-9226 |
DOI | 10.1039/c8dt01209a |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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