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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

1
Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avgda. Països Catalans, 16, 43007 Tarragona, Catalonia, Spain
2
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo s/n, 43007 Tarragona, Catalonia, Spain
3
Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany
4
Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain
*
Author to whom correspondence should be addressed.
Inorganics 2019, 7(3), 32; https://doi.org/10.3390/inorganics7030032
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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MDPI and ACS Style

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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