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Updated: Jun 4, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Electrochemical evidence for catalytic water oxidation mediated by a high-valent cobalt complex
Derek J Wasylenko1, Chelladurai Ganesamoorthy, Javier Borau-Garcia
1Department of Chemistry, University of Calgary, 2500 University Drive N.W., Calgary, Canada T2N-1N4.
Abstract:
The pH-dependent electrochemical behavior for a Co(II) complex, [Co(Py5)(OH(2))](ClO(4))(2) (1; Py5 = 2,6-(bis(bis-2-pyridyl)methoxymethane)pyridine), indicates consecutive (proton-coupled) oxidation steps furnish a Co(IV) species that catalyzes the oxidation of water in basic media.
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