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Water Oxidation on MnOx and IrOx: Why Similar Performance?

Journal article
Authors Michael Busch
Elisabet Ahlberg
Itai Panas
Published in Journal of Physical Chemistry C
Volume 117
Issue 1
Pages 288-292
ISSN 1932-7447
Publication year 2013
Published at Department of Chemistry and Molecular Biology
Pages 288-292
Language en
Keywords Density Functional Theory, Electrocatalysis, Nanomaterials, Oxygen
Subject categories Materials Chemistry, Electrochemistry, Quantum chemistry, Catalysis


The critical steps in water oxidation at a binuclear Mn(II–IV) oxide site are revisited. Ideal stabilities of intermediates are confirmed by comparing to results for a binuclear Ir(III–V) system. The latter in turn is known to be an excellent water oxidation catalyst. The inefficiency of the binuclear Mn(II–IV) site is owing to the high activation energy for the chemical step whereby MnIV═O double bonds on adjacent sites are broken prior to forming the MnIII—O—O—MnIII peroxy moiety. A rationale for Mn(II–IV)—Mn(III–V) mixed oxidation state for water oxidation catalysis, analogous to mixed transition metal oxide systems, is offered. Possible virtues of the kinetic stability of the binuclear MnIV═O moiety are discussed, utilizing its oxidizing power by sidestepping oxygen evolution.

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