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Oxygen evolution on a SrFeO3 anode - Mechanistic considerations from molecular orbital theoryVarious pathways proposed in the literature for the evolution of O2 in electrochemical oxidations are explored using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory and the cluster models of the SrFeO3 surface as a prototype material. Calculations indicate that oxygen atoms can be easily formed on the (100) surface as well as on the edge cation sites of a SrFeO3 anode by the discharge of OH(-), followed by its deprotonation and electron transfer to the electrode. The O atoms can form O2 on the edge and corner sites, where the Fe(4+) is coordinated to four and three bulk oxygen anions, respectively. The calculations strongly disfavor mechanisms involving coupling of oxygen atoms adsorbed on different cations as well as a mechanism featuring an ozone intermediate.
Document ID
Document Type
Reprint (Version printed in journal)
Mehandru, S. P.
(Case Western Reserve Univ. Cleveland, OH, United States)
Anderson, Alfred B.
(Case Western Reserve University Cleveland, OH, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1989
Publication Information
Publication: Electrochemical Society, Journal
Volume: 136
ISSN: 0013-4651
Subject Category
Inorganic And Physical Chemistry
Accession Number
Distribution Limits

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