Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene

Tao Wang, Xinjiang Cui*, Kirsten T. Winther, Frank Abild-Pedersen, Thomas Bligaard*, Jens K. Nørskov

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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The design of selective and stable catalysts is a major challenge in heterogeneous catalysis, also true for propane dehydrogenation (PDH), an on-purpose route to produce propylene. Identifying nonprecious catalysts to replace Pt used today is another formidable task. Herein, we combine kinetic simulations, high-throughput computations, machine-learning concepts, and experiments to illustrate the key parameters controlling the performance of metallic catalysts in PDH. Our decision map successfully identifies NiMo as a very promising nonprecious metal catalyst, which is experimentally proven to outperform Pt in PDH. Our framework not only validates experimentally known catalysts but also provides ways for PDH catalyst engineering from theoretical high-throughput screening. We believe that the other 11 identified candidates will initiate further state-of-the-art experimental investigations and add important insights into the industrial development of catalysts for alkane dehydrogenation.

Original languageEnglish
JournalACS Catalysis
Issue number10
Pages (from-to)6290-6297
Publication statusPublished - 2021

Bibliographical note

Funding Information:
This research was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program to the SUNCAT Center for Interface Science and Catalysis. The authors would like to acknowledge the use of the computer time allocation at the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231.

Publisher Copyright:
© 2021 American Chemical Society.


  • DFT
  • experiment
  • kinetics
  • NiMo
  • propane dehydrogenation


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