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Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Number of Authors: 2
2017 (English)In: ChemSusChem, ISSN 1864-5631, E-ISSN 1864-564X, Vol. 10, no 22, 4236-4263 p.Article, review/survey (Refereed) Published
Abstract [en]

The design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous transition-metal complexes capable of mediating water oxidation. To improve the efficiency of the catalyst and to design new catalysts, a detailed mechanistic understanding is necessary. Quantum chemical modeling calculations have been successfully used to complement the experimental techniques to suggest a catalytic mechanism and identify all stationary points, including transition states for both O-O bond formation and O-2 release. In this review, recent progress in the applications of quantum chemical methods for the modeling of homogeneous water oxidation catalysis, covering various transition metals, including manganese, iron, cobalt, nickel, copper, ruthenium, and iridium, is discussed.

Place, publisher, year, edition, pages
2017. Vol. 10, no 22, 4236-4263 p.
Keyword [en]
density functional calculations, homogeneous catalysis, reaction mechanisms, transition metals, water chemistry
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-149972DOI: 10.1002/cssc.201701374ISI: 000416158500002OAI: oai:DiVA.org:su-149972DiVA: diva2:1169673
Available from: 2017-12-29 Created: 2017-12-29 Last updated: 2017-12-29Bibliographically approved

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