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Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

Authors

  • Aleksandr V. Marenich,

    1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
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  • Abir Majumdar,

    1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
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  • Michelle Lenz,

    1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
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  • Prof. Christopher J. Cramer,

    Corresponding author
    1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
    • Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
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  • Prof. Donald G. Truhlar

    Corresponding author
    1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
    • Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431 (USA)
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  • This research was supported in part by the U.S. Army Research Laboratory (W911NF09-100377), by the National Science Foundation (CHE09-56776 and CHE09-52054), by the Air Force Office of Scientific Research by grant no. FA9550-11-1-0078, and by an MSI Undergraduate Internship to M.L.

Abstract

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We can do better! The new density functionals M11-L and M11 and the SMD implicit solvation model were used to predict reduction potential–pH equilibrium diagrams (see example) for two ruthenium-based water-oxidation catalysts and their derivatives in aqueous solution. The observed improved accuracy for transition-metal complexes opens new opportunities for the use of theory in the understanding and design of catalysts containing transition metals.

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