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    Research Article

    Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys
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    † Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstraße 4, D-85747 Garching, Germany
    ‡ SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States
    § SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
    *E-mail for M.A.: [email protected]
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    ACS Catalysis

    Cite this: ACS Catal. 2017, 7, 6, 3960–3967
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    https://doi.org/10.1021/acscatal.7b00482
    Published April 14, 2017
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    Abstract

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    We present a generic analysis of the implications of energetic scaling relations on the possibilities for bifunctional gains at homogeneous bimetallic alloy catalysts. Such catalysts exhibit a large number of interface sites, where second-order reaction steps can involve intermediates adsorbed at different active sites. Using different types of model reaction schemes, we show that such site-coupling reaction steps can provide bifunctional gains that allow for a bimetallic catalyst composed of two individually poor catalyst materials to approach the activity of the optimal monomaterial catalyst. However, bifunctional gains cannot result in activities higher than the activity peak of the monomaterial volcano curve as long as both sites obey similar scaling relations, as is generally the case for bimetallic catalysts. These scaling-relation-imposed limitations could be overcome by combining different classes of materials such as metals and oxides.

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    • Normalization of rate constants, results for Scheme 1 at T = 300 K, a more detailed reaction model for CO methanation, dependence of relative bifunctional gain on choice of descriptor points, global optimization, and single-site kinetic model of an interface site obeying a more favorable BEP relation (PDF)

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    ACS Catalysis

    Cite this: ACS Catal. 2017, 7, 6, 3960–3967
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    https://doi.org/10.1021/acscatal.7b00482
    Published April 14, 2017
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