Issue 31, 2018

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
28 Ube 2018
Accepted
04 Mot 2018
First published
21 Mot 2018

Dalton Trans., 2018,47, 10480-10490

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

M. Schilling, M. Böhler and S. Luber, Dalton Trans., 2018, 47, 10480 DOI: 10.1039/C8DT01209A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements