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Direct-Coupling O2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts

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Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
Cite this: J. Phys. Chem. Lett. 2011, 2, 17, 2200–2204
Publication Date (Web):August 17, 2011
Copyright © 2011 American Chemical Society
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We report a catalytic mechanism for water oxidation in a cobalt oxide cubane model compound, in which the crucial O–O bond formation step takes place by direct coupling between two CoIV(O) metal oxo groups. Our results are based upon density functional theory (DFT) calculations and are consistent with experimental studies of the CoPi water oxidation catalyst. The computation of energetics and barriers for the steps leading up to and including the O–O bond formation uses an explicit solvent model within a hybrid quantum mechanics/molecular mechanics (QM/MM) framework, and captures the essential hydrogen-bonding effects and dynamical flexibility of this system.

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Methodology for DFT and QM/MM simulations, geometry of model catalyst, orbital diagram for O–O bond formation, MM-derived figure showing conformational flexibility of catalyst and explicit solvent, spin density plot of 3, and XYZ coordinates of intermediates and transition states. This material is available free of charge via the Internet at

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