In silico search for novel methane steam reforming catalysts

Publication: Research - peer-reviewJournal article – Annual report year: 2013

  • Author: Xu, Yue

    SLAC National Accelerator Laboratory, United States

  • Author: Lausche, Adam C

    SLAC National Accelerator Laboratory, United States

  • Author: Wang, Shengguang

    University of Delaware, United States

  • Author: Khan, Tuhin Suvra

    Department of Physics, Center for Atomic-scale Materials Design, Center, Technical University of Denmark, Denmark

  • Author: Abild-Pedersen, Frank

    SLAC National Accelerator Laboratory, United States

  • Author: Studt, Felix

    SLAC National Accelerator Laboratory, United States

  • Author: Nørskov, Jens K

    SLAC National Accelerator Laboratory, United States

  • Author: Bligaard, Thomas

    SLAC National Accelerator Laboratory, United States

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This paper demonstrates a method for screening transition metal and metal alloy catalysts based on their predicted rates and stabilities for a given catalytic reaction. This method involves combining reaction and activation energies (available to the public via a web-based application ‘CatApp’) with a microkinetic modeling technique to predict the rates and selectivities of a prospective material. This paper illustrates this screening technique using the steam reforming of methane to carbon monoxide and hydrogen as a test reaction. While catalysts are already commercially available for this process, the method demonstrated in this paper is very general and could be applied to a wide range of catalytic reactions. Following the steps outlined herein, such an analysis could potentially enable researchers to understand reaction mechanisms on a fundamental level and, on this basis, develop leads for new metal alloy catalysts.
Original languageEnglish
JournalNew Journal of Physics
Volume15
Issue number12
Pages (from-to)125021
ISSN1367-2630
DOIs
StatePublished - 2013

Bibliographical note

© IOP Publishing Ltd and Deutsche Physikalische Gesellschaft

CitationsWeb of Science® Times Cited: 20
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