Water Oxidation on MnOx and IrOx: Why Similar Performance?
Journal article, 2013

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.

Density Functional Theory





Michael Busch

University of Gothenburg

Elisabet Ahlberg

University of Gothenburg

Itai Panas

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 117 1 288-292

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)


Materials Science

Subject Categories

Chemical Process Engineering

Materials Chemistry

Theoretical Chemistry



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