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Electrocatalytic Oxygen Evolution from Water on a Mn(III-V) Dimer Model Catalyst - A DFT Perspective

Journal article
Authors Michael Busch
Elisabet Ahlberg
Itai Panas
Published in Physical Chemistry Chemical Physics
Volume 13
Pages 15069-15076
ISSN 1463-9076
Publication year 2011
Published at Department of Chemistry
Pages 15069-15076
Language en
Keywords Water Oxidation, Oxygen evolution, proton shuttle, mechanism, rate limiting step, binuclear site, double-exchange
Subject categories Quantum chemistry, Other Chemistry Topics, Other Chemical Engineering, Surface engineering


A complete water oxidation and oxygen evolution reaction (OER) cycle is monitored by means of Density Functional Theory (DFT). A biomimetic model catalyst is employed, comprising a m-OH bridged Mn(III-V) dimer truncated by acetylacetonate ligand analogs and hydroxides. The reaction cycle is divided into four electrochemical hydrogen abstraction steps followed by a series of chemical steps. The former employ the Tyrosine/Tyrosyl radical acting as electron and proton sink thus determining the reference potential. Stripping hydrogen from water leads to the formation of two highly unstable Mn(V)=O/Mn(IV)-O· moieties, which subsequently combine to form a peroxy O-O bond. O2 evolution results from subsequent consecutive replacement of remaining Mn-O bonds by water. Conditions for the validities of GGA DFT and self-interaction error corrected hybrid DFT predictions despite the presence of a manifold of near-degenerate spin states, are discussed in some detail. The applicability of the former is extended to include the rate limiting steps in the OER.

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