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Discovery of technical methanation catalysts based on computational screening

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Methanation is a classical reaction in heterogeneous catalysis and significant effort has been put into improving the industrially preferred nickel-based catalysts. Recently, a computational screening study showed that nickel-iron alloys should be more active than the pure nickel catalyst and at the same time less expensive. This was previously verified experimentally for pure CO hydrogenation. In this study, the improved activity is also verified for CO2 hydrogenation as well as for simultaneous CO and CO2 hydrogenation.

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Authors and Affiliations

  1. Haldor Topsøe A/S, Nymøllevej 55, DK-2800, Lyngby, Denmark

    Jens Sehested

  2. Department of Chemical Engineering, Technical University of Denmark, DK-2800, Lyngby, Denmark

    Kasper Emil Larsen & Tue Johannessen

  3. Center for Sustainable and Green Chemistry, Department of Chemistry, NanoDTU, Technical University of Denmark, DK-2800, Lyngby, Denmark

    Arkady L. Kustov, Anne Mette Frey & Claus Hviid Christensen

  4. Center for Atomic-Scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800, Lyngby, Denmark

    Thomas Bligaard, Martin P. Andersson & Jens K. Nørskov

Authors
  1. Jens Sehested
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  2. Kasper Emil Larsen
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  3. Arkady L. Kustov
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  4. Anne Mette Frey
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  5. Tue Johannessen
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  6. Thomas Bligaard
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  7. Martin P. Andersson
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  8. Jens K. Nørskov
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  9. Claus Hviid Christensen
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Correspondence to Claus Hviid Christensen.

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Sehested, J., Larsen, K.E., Kustov, A.L. et al. Discovery of technical methanation catalysts based on computational screening. Top Catal 45, 9–13 (2007). https://doi.org/10.1007/s11244-007-0232-9

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  • DOI: https://doi.org/10.1007/s11244-007-0232-9

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