Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis

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 wat...

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Bibliographic Details
Published in:ChemSusChem 2017-11, Vol.10 (22), p.4236-4263
Main Authors: Liao, Rong‐Zhen, Siegbahn, Per E. M.
Format: Article
Language:English
Subjects:
Catalysis
Catalysts
Chemical bonds
Coordination Complexes - chemistry
Coordination compounds
density functional calculations
Energy storage
homogeneous catalysis
Iridium
Manganese
Modelling
Models, Chemical
Oxidation
Oxidation-Reduction
Oxygen - chemistry
Photochemical Processes
Photosynthesis
Quantum chemistry
Quantum Theory
reaction mechanisms
Ruthenium
Solar Energy
Sunlight
Transition Elements
Transition metals
Water - chemistry
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Summary: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 O2 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. Attack on metals: The methodology for the modeling of homogeneous water oxidation catalysis is discussed and recent progress in the applications of this methodology are presented. This review covers water oxidation catalysts composed of various transition metals, in particular, manganese, iron, cobalt, nickel, copper, ruthenium, and iridium.
ISSN:1864-5631
1864-564X
1864-564X
DOI:10.1002/cssc.201701374