Core–Shell Nanocatalyst Design by Combining High-Throughput Experiments and First-Principles Simulations

Authors

  • Dr. Nageswara Rao Peela,

    1. Catalysis Center for Energy Innovation, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716 (USA), Fax: (+1) 302-831-1048
    Search for more papers by this author
  • Dr. Weiqing Zheng,

    1. Catalysis Center for Energy Innovation, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716 (USA), Fax: (+1) 302-831-1048
    Search for more papers by this author
  • Dr. Ivan C. Lee,

    1. Sensors and Electron Devices Directorate, US Army Research Laboratory, 2800 Powder Mill Road, Adelphi, MD 20783 (USA)
    Search for more papers by this author
  • Dr. Ayman M. Karim,

    1. Institute for Integrated Catalysis, Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99352 (USA)
    Search for more papers by this author
  • Prof. Dionisios G. Vlachos

    Corresponding author
    1. Catalysis Center for Energy Innovation, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716 (USA), Fax: (+1) 302-831-1048
    • Catalysis Center for Energy Innovation, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716 (USA), Fax: (+1) 302-831-1048

    Search for more papers by this author

Abstract

Despite significant research efforts, designing bimetallic catalysts rationally remains a challenging task. Herein, we combine the strengths of high-throughput experiments and DFT calculations synergistically to design new core–shell bimetallic catalysts. The total oxidation of propane is used as a probe, proof-of-concept reaction. The methodology is successful in designing three bimetallic catalysts. Of these catalysts, Ag[BOND]Pd is cheaper, more active than the existing most active single-metal catalyst (Pt), and stable under the reaction conditions. Extended X-ray absorption fine structure characterization confirms the formation of a bimetallic alloy. This study provides a path forward for designing bimetallic catalysts rationally for vapor phase metal-catalyzed reactions.

Ancillary