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Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
Author(s) -
Liao RongZhen,
Siegbahn Per E. M.
Publication year - 2017
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201701374
Subject(s) - catalysis , transition metal , homogeneous catalysis , iridium , ruthenium , artificial photosynthesis , chemistry , cobalt , nickel , homogeneous , quantum chemical , manganese , chemical engineering , nanotechnology , materials science , inorganic chemistry , molecule , thermodynamics , organic chemistry , photocatalysis , physics , engineering
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.