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Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

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  • Geun Ho Gu

    (Korea Institute of Energy Technology
    Korea Advanced Institute of Science and Technology (KAIST))

  • Miriam Lee

    (University of Delaware)

  • Yousung Jung

    (Korea Advanced Institute of Science and Technology (KAIST))

  • Dionisios G. Vlachos

    (University of Delaware)

Abstract

Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to the combinatorial inventory of intermediates and the inability of humans to enumerate all structures. Here, we introduce an automated framework to predict stable configurations on transition metal surfaces and demonstrate its validity for adsorbates with up to 6 carbon and oxygen atoms on 11 metals, enabling the exploration of ~108 potential configurations. It combines a graph enumeration platform, force field, multi-fidelity DFT calculations, and first-principles trained machine learning. Clusters in the data reveal groups of catalysts stabilizing different structures and expose selective catalysts for showcase transformations, such as the ethylene epoxidation on Ag and Cu and the lack of C-C scission chemistry on Au. Deviations from the commonly assumed atom valency rule of small adsorbates are also manifested. This library can be leveraged to identify catalysts for converting large molecules computationally.

Suggested Citation

  • Geun Ho Gu & Miriam Lee & Yousung Jung & Dionisios G. Vlachos, 2022. "Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
  • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-29705-7
    DOI: 10.1038/s41467-022-29705-7
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    References listed on IDEAS

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    1. R. D. Cortright & R. R. Davda & J. A. Dumesic, 2002. "Hydrogen from catalytic reforming of biomass-derived hydrocarbons in liquid water," Nature, Nature, vol. 418(6901), pages 964-967, August.
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