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Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

Authors

  • Dr. Lars C. Grabow,

    1. Department of Chemical Engineering, Stanford University, Stanford, CA 94305 (USA), Fax: (+1) 650-926-4100
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  • Dr. Felix Studt,

    1. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025 (USA)
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  • Dr. Frank Abild-Pedersen,

    1. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025 (USA)
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  • Vivien Petzold,

    1. Center for Atomic-Scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, 2800 Kgs. Lyngby (Denmark)
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  • Dr. Jesper Kleis,

    1. Center for Atomic-Scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, 2800 Kgs. Lyngby (Denmark)
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  • Prof. Thomas Bligaard,

    1. Center for Atomic-Scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, 2800 Kgs. Lyngby (Denmark)
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  • Prof. Jens K. Nørskov

    Corresponding author
    1. Department of Chemical Engineering, Stanford University, Stanford, CA 94305 (USA), Fax: (+1) 650-926-4100
    2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025 (USA)
    • Department of Chemical Engineering, Stanford University, Stanford, CA 94305 (USA), Fax: (+1) 650-926-4100
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  • Support from the U.S. Department of Energy, Office of Basic Energy Sciences, the Center for Atomic-Scale Materials Design, funded by the Lundbeck Foundation, and the Catalysis for Sustainable Energy (CASE) initiative, which is funded by the Danish Ministry of Science, Technology, and Innovation, is gratefully acknowledged.

Abstract

original image

A trendy volcano: By the example of HCN synthesis from NH3 and CH4, it is demonstrated how scaling relations for intermediates and transition states provide a basis for the prediction of trends in heterogeneous catalysis (see logarithmic turnover frequency, TOF). These trends include not only the activity but also selectivity and the dominant reaction mechanism. This general approach can be applied to a large number of catalytic systems.

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