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Water Oxidation Catalysts: The Quest for New Oxide-Based Materials
Open AccessArticle

Computational Characterization of Single-Electron Transfer Steps in Water Oxidation

Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avgda. Països Catalans, 16, 43007 Tarragona, Catalonia, Spain
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo s/n, 43007 Tarragona, Catalonia, Spain
Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany
Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain
Author to whom correspondence should be addressed.
Inorganics 2019, 7(3), 32;
Received: 15 January 2019 / Revised: 14 February 2019 / Accepted: 22 February 2019 / Published: 1 March 2019
(This article belongs to the Special Issue Recent Advances in Water Oxidation Catalysis)
The presence of single-electron transfer (SET) steps in water oxidation processes catalyzed by first-row transition metal complexes has been recently recognized, but the computational characterization of this type of process is not trivial. We report a systematic theoretical study based on density functional theory (DFT) calculations on the reactivity of a specific copper complex active in water oxidation that reacts through two consecutive single-electron transfers. Both inner-sphere (through transition state location) and outer-sphere (through Marcus theory) mechanisms are analyzed. The first electron transfer is found to operate through outer-sphere, and the second one through inner-sphere. The current work proposes a scheme for the systematic study of single-electron transfer in water oxidation catalysis and beyond. View Full-Text
Keywords: Marcus theory; DFT; single-electron transfer; water oxidation; mechanisms Marcus theory; DFT; single-electron transfer; water oxidation; mechanisms
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de Aguirre, A.; Funes-Ardoiz, I.; Maseras, F. Computational Characterization of Single-Electron Transfer Steps in Water Oxidation. Inorganics 2019, 7, 32.

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