IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v13y2022i1d10.1038_s41467-022-29705-7.html
   My bibliography  Save this article

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

Author

Listed:
  • 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
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-022-29705-7
    File Function: Abstract
    Download Restriction: no

    File URL: https://libkey.io/10.1038/s41467-022-29705-7?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    References listed on IDEAS

    as
    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.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Yevheniia Ziabina & Tetyana Pimonenko, 2020. "The Green Deal Policy for Renewable Energy: A Bibliometric Analysis," Virtual Economics, The London Academy of Science and Business, vol. 3(4), pages 147-168, October.
    2. Feng, Junfeng & Yang, Zhongzhi & Hse, Chung-yun & Su, Qiuli & Wang, Kui & Jiang, Jianchun & Xu, Junming, 2017. "In situ catalytic hydrogenation of model compounds and biomass-derived phenolic compounds for bio-oil upgrading," Renewable Energy, Elsevier, vol. 105(C), pages 140-148.
    3. Saba, N. & Jawaid, M. & Hakeem, K.R. & Paridah, M.T. & Khalina, A. & Alothman, O.Y., 2015. "Potential of bioenergy production from industrial kenaf (Hibiscus cannabinus L.) based on Malaysian perspective," Renewable and Sustainable Energy Reviews, Elsevier, vol. 42(C), pages 446-459.
    4. Ane Caroline Pereira Borges & Jude Azubuike Onwudili & Heloysa Andrade & Carine Alves & Andrew Ingram & Silvio Vieira de Melo & Ednildo Torres, 2020. "Catalytic Properties and Recycling of NiFe 2 O 4 Catalyst for Hydrogen Production by Supercritical Water Gasification of Eucalyptus Wood Chips," Energies, MDPI, vol. 13(17), pages 1-17, September.
    5. Wang, Jian & Wang, Yincheng & Dong, Xiaoshan & Hu, Yongjie & Tao, Junyu & Kumar, Akash & Yan, Beibei & Chen, Yuxuan & Su, Hong & Chen, Guanyi, 2024. "Insights into behaviors of functional groups in biomass derived products during aqueous phase reforming over Ni/α-MoO3 catalysts," Renewable Energy, Elsevier, vol. 224(C).
    6. Yi Zhang & Mingting Kou & Kaihua Chen & Jiancheng Guan & Yuchen Li, 2016. "Modelling the Basic Research Competitiveness Index (BR-CI) with an application to the biomass energy field," Scientometrics, Springer;Akadémiai Kiadó, vol. 108(3), pages 1221-1241, September.
    7. Su, Hongcai & Yan, Mi & Wang, Shurong, 2022. "Recent advances in supercritical water gasification of biowaste catalyzed by transition metal-based catalysts for hydrogen production," Renewable and Sustainable Energy Reviews, Elsevier, vol. 154(C).
    8. Guo, Y. & Wang, S.Z. & Xu, D.H. & Gong, Y.M. & Ma, H.H. & Tang, X.Y., 2010. "Review of catalytic supercritical water gasification for hydrogen production from biomass," Renewable and Sustainable Energy Reviews, Elsevier, vol. 14(1), pages 334-343, January.
    9. Khatun, Rahima & Reza, Mohammad Imam Hasan & Moniruzzaman, M. & Yaakob, Zahira, 2017. "Sustainable oil palm industry: The possibilities," Renewable and Sustainable Energy Reviews, Elsevier, vol. 76(C), pages 608-619.
    10. Oliveira, A.S. & Baeza, J.A. & Garcia, D. & Saenz de Miera, B. & Calvo, L. & Rodriguez, J.J. & Gilarranz, M.A., 2020. "Effect of basicity in the aqueous phase reforming of brewery wastewater for H2 production," Renewable Energy, Elsevier, vol. 148(C), pages 889-896.
    11. Cai, Lei & He, Tianzhi & Xiang, Yanlei & Guan, Yanwen, 2020. "Study on the reaction pathways of steam methane reforming for H2 production," Energy, Elsevier, vol. 207(C).
    12. Menezes, João Paulo da S.Q. & Duarte, Karine R. & Manfro, Robinson L. & Souza, Mariana M.V.M., 2020. "Effect of niobia addition on cobalt catalysts supported on alumina for glycerol steam reforming," Renewable Energy, Elsevier, vol. 148(C), pages 864-875.
    13. Maity, Sunil K., 2015. "Opportunities, recent trends and challenges of integrated biorefinery: Part I," Renewable and Sustainable Energy Reviews, Elsevier, vol. 43(C), pages 1427-1445.
    14. Justicia, Jéssica & Alberto Baeza, José & de Oliveira, Adriana S. & Calvo, Luisa & Heras, Francisco & Gilarranz, Miguel A., 2022. "Aqueous-phase reforming of water-soluble compounds from pyrolysis bio-oils," Renewable Energy, Elsevier, vol. 199(C), pages 895-907.
    15. Đurišić-Mladenović, Nataša & Škrbić, Biljana D. & Zabaniotou, Anastasia, 2016. "Chemometric interpretation of different biomass gasification processes based on the syngas quality: Assessment of crude glycerol co-gasification with lignocellulosic biomass," Renewable and Sustainable Energy Reviews, Elsevier, vol. 59(C), pages 649-661.
    16. Tekin, Kubilay & Karagöz, Selhan & Bektaş, Sema, 2014. "A review of hydrothermal biomass processing," Renewable and Sustainable Energy Reviews, Elsevier, vol. 40(C), pages 673-687.
    17. Quispe, César A.G. & Coronado, Christian J.R. & Carvalho Jr., João A., 2013. "Glycerol: Production, consumption, prices, characterization and new trends in combustion," Renewable and Sustainable Energy Reviews, Elsevier, vol. 27(C), pages 475-493.
    18. Menezes, André O. & Rodrigues, Michelly T. & Zimmaro, Adriana & Borges, Luiz E.P. & Fraga, Marco A., 2011. "Production of renewable hydrogen from aqueous-phase reforming of glycerol over Pt catalysts supported on different oxides," Renewable Energy, Elsevier, vol. 36(2), pages 595-599.
    19. Adhikari, Sushil & Fernando, Sandun D. & Haryanto, Agus, 2008. "Hydrogen production from glycerin by steam reforming over nickel catalysts," Renewable Energy, Elsevier, vol. 33(5), pages 1097-1100.
    20. Kumar, Mayank & Olajire Oyedun, Adetoyese & Kumar, Amit, 2018. "A review on the current status of various hydrothermal technologies on biomass feedstock," Renewable and Sustainable Energy Reviews, Elsevier, vol. 81(P2), pages 1742-1770.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-29705-7. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.