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Towards the computational design of solid catalysts

Nature Chemistry volume 1, pages 37–46 (2009)Cite this article

Abstract

Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and catalysts with improved selectivity. We discuss how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure.

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Figure 1: Tailoring materials.
Figure 2: Comparison of experimental results for three different catalytic reactions with the results of kinetic models based on DFT calculations.
Figure 3: Identification of a descriptor for the methanation reaction (CO + 3H2 → CH4 + H2O).
Figure 4: The d-band model — understanding the electronic origin of variations in surface chemistry.
Figure 5: Computational screening for methanation catalysts.
Figure 6: Screening for hydrogen-evolution catalysts.
Figure 7: Computational design of ethylene oxide (EO) synthesis catalysts with improved selectivity.
Figure 8: Identifying catalysts for selective acetylene hydrogenation.
Figure 9: Linking DFT calculations with industrial reactor design and catalyst selection.

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Acknowledgements

The Center for Atomic-scale Materials Design is funded by the Lundbeck Foundation. J.K.N. acknowledges support from Ib Henriksens Fond.

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  1. Department of Physics, Center for Atomic-scale Materials Design, Building 311, Technical University of Denmark, Lyngby, DK-2800 Kgs, Denmark

    J. K. Nørskov, T. Bligaard & J. Rossmeisl

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

    C. H. Christensen

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  1. J. K. Nørskov
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Haldor Topsøe A/S owns patents on alloys for catalytic ammonia synthesis, steam reforming and methanation as well as patents on reactor designs and transition metal sulfides for hydrotreatment. DTU owns a patent on CO-tolerant fuel cell anode materials, and has applied for a patent on selective hydrogenation catalysts.

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Nørskov, J., Bligaard, T., Rossmeisl, J. et al. Towards the computational design of solid catalysts. Nature Chem 1, 37–46 (2009). https://doi.org/10.1038/nchem.121

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