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Insights into artificial water oxidation—A computational perspective


Schilling, Mauro; Luber, Sandra (2019). Insights into artificial water oxidation—A computational perspective. In: Van Eldik, Rudi; Hubbard, C D. Advances in Inorganic Chemistry. San Diego: Elsevier, 61-114.

Abstract

Numerous researchers around the globe are focusing their efforts toward the development of renewable energy sources. Among them are devices that harvest sun light and use it to split water into molecular hydrogen and oxygen. Thereby water oxidation is believed to be one of the bottlenecks that needs to be overcome through the development of appropriate catalysts. An in-depth understanding of the fundamental properties of those catalysts is crucial in order to improve them further or to design novel catalysts with high catalytic activity and stability. Theoretical studies offer a great opportunity, to elucidate the structure and dynamics of the catalyst, the catalytic mechanism, and the properties of potential intermediates. In this chapter, we describe our recent efforts for advanced modeling of catalysis and how the combined effort of experimental and computational work can lead to a better understanding of the catalysts at hand and development of new catalysts. Thereby we focus on two families of catalysts studied by our group. First we introduce tetranuclear Co(II)-based water oxidation catalysts featuring a cubane core as found in the oxygen evolving complex of nature's photosystem II. Afterward, we discuss selected mononuclear Ru(II)-based water oxidation catalysts.

Abstract

Numerous researchers around the globe are focusing their efforts toward the development of renewable energy sources. Among them are devices that harvest sun light and use it to split water into molecular hydrogen and oxygen. Thereby water oxidation is believed to be one of the bottlenecks that needs to be overcome through the development of appropriate catalysts. An in-depth understanding of the fundamental properties of those catalysts is crucial in order to improve them further or to design novel catalysts with high catalytic activity and stability. Theoretical studies offer a great opportunity, to elucidate the structure and dynamics of the catalyst, the catalytic mechanism, and the properties of potential intermediates. In this chapter, we describe our recent efforts for advanced modeling of catalysis and how the combined effort of experimental and computational work can lead to a better understanding of the catalysts at hand and development of new catalysts. Thereby we focus on two families of catalysts studied by our group. First we introduce tetranuclear Co(II)-based water oxidation catalysts featuring a cubane core as found in the oxygen evolving complex of nature's photosystem II. Afterward, we discuss selected mononuclear Ru(II)-based water oxidation catalysts.

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Additional indexing

Item Type:Book Section, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > Inorganic Chemistry
Language:English
Date:1 January 2019
Deposited On:31 Jan 2020 11:54
Last Modified:25 May 2020 19:28
Publisher:Elsevier
ISBN:9780128160824
OA Status:Closed
Publisher DOI:https://doi.org/10.1016/bs.adioch.2019.03.001

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