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Industrial computational catalysis and its relation to the digital revolution

Industrial research of new catalysts has benefited from both insight and predictions from first-principles calculations. We now find ourselves on the brink of a digital transformation where multiscale approaches and machine-learning methods promise to revolutionize the field.

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Fig. 1: Schematic overview of materials and areas that we apply atomic-scale modelling within industry.
Fig. 2: Multiscale modelling of autocatalyst monoliths.

References

  1. Hu, P., King, D. A., Crampin, S., Lee, M. H. & Payne, M. C. Chem. Phys. Lett. 230, 501–506 (1994).

    Article  CAS  Google Scholar 

  2. Shah, R., Payne, M. C., Lee, M. H. & Gale, J. D. Science 271, 1395–1397 (1996).

    Article  CAS  Google Scholar 

  3. Nørskov, J. K., Bligaard, T., Rossmeisl, J. & Christensen, C. H. Nat. Chem. 1, 37–46 (2009).

    Article  Google Scholar 

  4. Xu, Y. et al. New J. Phys. 14, 125021 (2013).

    Article  Google Scholar 

  5. Lausche, A. C., Hummelshøj, J. S., Abild-Pedersen, F., Studt, F. & Nørskov, J. K. J. Catal. 191, 133–137 (2012).

    Article  Google Scholar 

  6. Seh, Z. W. et al. Science 355, 146 (2017).

    Article  Google Scholar 

  7. Ghiringhelli, L. M. et al. Scientific Highlight of the Month Vol. 131 (Psi-k, 2016).

  8. Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M. & Gonze, X. Nat. Commun. 4, 2292 (2013).

    Article  Google Scholar 

  9. Segler, M., Kogej, T., Tyrchan, C. & Waller, M. P. Preprint at http://arxiv.org/abs/1701.01329v1 (2017).

  10. Segler, M. Preuss, M. & Waller, P. Preprint at http://arxiv.org/abs/1708.04202v1 (2017).

  11. Hammer, B. & Nørskov, J. K. Surf. Sci. 343, 211–220 (1995).

    Article  CAS  Google Scholar 

  12. Koistinen, O.-P., Dagbjartsbottir, F. B., Asgeirsson, V., Vehtari, A. & Jonsson, H. J. Chem. Phys. 147, 152720 (2017).

    Article  Google Scholar 

  13. Ulissi, Z. W., Medford, A. J., Bligaard, T. & Nørskov, J. K. Nat. Commun. 8, 14621 (2017).

    Article  Google Scholar 

  14. Artrith, N., Hiller, B. & Behler, J. Phys. Stat. Sol. B 250, 1191–1203 (2013).

    Article  CAS  Google Scholar 

  15. Handley, C. M. & Behler, J. Eur. Phys. J. B 87, 1–16 (2014).

    Article  CAS  Google Scholar 

  16. Woodley, S. M. & Catlow, R. Nat. Mater. 7, 937–946 (2008).

    Article  CAS  Google Scholar 

  17. Aarons, J. et al. Nano Lett. 17, 4003–4012 (2017).

    Article  CAS  Google Scholar 

  18. Johnston, P., Carthey, N. & Hutchings, G. J. J. Am. Chem. Soc. 137, 14548–14557 (2015).

    Article  CAS  Google Scholar 

  19. Africa’s Water Quality: A Chemical Science Perspective (Royal Society of Chemistry, 2010).

  20. Sustainable Ammonia Synthesis (US Department of Energy, 2016).

  21. Sarwar, M. et al. Johnson Matthey Technol. Rev. 59, 257 (2015).

    Article  CAS  Google Scholar 

  22. Kočí, P. et al. Catal. Today. https://doi.org/10.1016/j.cattod.2017.12.025 (in press, 2018).

    Google Scholar 

Download references

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Jones, G. Industrial computational catalysis and its relation to the digital revolution. Nat Catal 1, 311–313 (2018). https://doi.org/10.1038/s41929-018-0074-9

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