IDEAS home Printed from https://ideas.repec.org/a/gam/jeners/v13y2020i9p2182-d353054.html
   My bibliography  Save this article

Machine Learning Prediction of Surface Segregation Energies on Low Index Bimetallic Surfaces

Author

Listed:
  • Damilola Ologunagba

    (Department of Physics, Florida A&M University, Tallahassee, FL 32307, USA)

  • Shyam Kattel

    (Department of Physics, Florida A&M University, Tallahassee, FL 32307, USA)

Abstract

Surface chemical composition of bimetallic catalysts can differ from the bulk composition because of the segregation of the alloy components. Thus, it is very useful to know how the different components are arranged on the surface of catalysts to gain a fundamental understanding of the catalysis occurring on bimetallic surfaces. First-principles density functional theory (DFT) calculations can provide deeper insight into the surface segregation behavior and help understand the surface composition on bimetallic surfaces. However, the DFT calculations are computationally demanding and require large computing platforms. In this regard, statistical/machine learning methods provide a quick and alternative approach to study materials properties. Here, we trained previously reported surface segregation energies on low index surfaces of bimetallic catalysts using various linear and non-linear statistical methods to find a correlation between surface segregation energies and elemental properties. The results revealed that the surface segregation energies on low index bimetallic surfaces can be predicted using fundamental elemental properties.

Suggested Citation

  • Damilola Ologunagba & Shyam Kattel, 2020. "Machine Learning Prediction of Surface Segregation Energies on Low Index Bimetallic Surfaces," Energies, MDPI, vol. 13(9), pages 1-13, May.
    • Handle: RePEc:gam:jeners:v:13:y:2020:i:9:p:2182-:d:353054
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1996-1073/13/9/2182/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1996-1073/13/9/2182/
    Download Restriction: no
    ---><---

    References listed on IDEAS

    as
    1. Friedman, Jerome H., 2002. "Stochastic gradient boosting," Computational Statistics & Data Analysis, Elsevier, vol. 38(4), pages 367-378, February.
    2. Zachary W. Ulissi & Andrew J. Medford & Thomas Bligaard & Jens K. Nørskov, 2017. "To address surface reaction network complexity using scaling relations machine learning and DFT calculations," Nature Communications, Nature, vol. 8(1), pages 1-7, April.
    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. Mansoor, Umer & Jamal, Arshad & Su, Junbiao & Sze, N.N. & Chen, Anthony, 2023. "Investigating the risk factors of motorcycle crash injury severity in Pakistan: Insights and policy recommendations," Transport Policy, Elsevier, vol. 139(C), pages 21-38.
    2. Bissan Ghaddar & Ignacio Gómez-Casares & Julio González-Díaz & Brais González-Rodríguez & Beatriz Pateiro-López & Sofía Rodríguez-Ballesteros, 2023. "Learning for Spatial Branching: An Algorithm Selection Approach," INFORMS Journal on Computing, INFORMS, vol. 35(5), pages 1024-1043, September.
    3. Akash Malhotra, 2018. "A hybrid econometric-machine learning approach for relative importance analysis: Prioritizing food policy," Papers 1806.04517, arXiv.org, revised Aug 2020.
    4. Nahushananda Chakravarthy H G & Karthik M Seenappa & Sujay Raghavendra Naganna & Dayananda Pruthviraja, 2023. "Machine Learning Models for the Prediction of the Compressive Strength of Self-Compacting Concrete Incorporating Incinerated Bio-Medical Waste Ash," Sustainability, MDPI, vol. 15(18), pages 1-22, September.
    5. Tim Voigt & Martin Kohlhase & Oliver Nelles, 2021. "Incremental DoE and Modeling Methodology with Gaussian Process Regression: An Industrially Applicable Approach to Incorporate Expert Knowledge," Mathematics, MDPI, vol. 9(19), pages 1-26, October.
    6. Wen, Shaoting & Buyukada, Musa & Evrendilek, Fatih & Liu, Jingyong, 2020. "Uncertainty and sensitivity analyses of co-combustion/pyrolysis of textile dyeing sludge and incense sticks: Regression and machine-learning models," Renewable Energy, Elsevier, vol. 151(C), pages 463-474.
    7. Zhu, Haibin & Bai, Lu & He, Lidan & Liu, Zhi, 2023. "Forecasting realized volatility with machine learning: Panel data perspective," Journal of Empirical Finance, Elsevier, vol. 73(C), pages 251-271.
    8. Spiliotis, Evangelos & Makridakis, Spyros & Kaltsounis, Anastasios & Assimakopoulos, Vassilios, 2021. "Product sales probabilistic forecasting: An empirical evaluation using the M5 competition data," International Journal of Production Economics, Elsevier, vol. 240(C).
    9. Zhang, Ning & Li, Zhiying & Zou, Xun & Quiring, Steven M., 2019. "Comparison of three short-term load forecast models in Southern California," Energy, Elsevier, vol. 189(C).
    10. Smyl, Slawek & Hua, N. Grace, 2019. "Machine learning methods for GEFCom2017 probabilistic load forecasting," International Journal of Forecasting, Elsevier, vol. 35(4), pages 1424-1431.
    11. Barzin,Samira & Avner,Paolo & Maruyama Rentschler,Jun Erik & O’Clery,Neave, 2022. "Where Are All the Jobs ? A Machine Learning Approach for High Resolution Urban Employment Prediction inDeveloping Countries," Policy Research Working Paper Series 9979, The World Bank.
    12. Eike Emrich & Christian Pierdzioch, 2016. "Volunteering, Match Quality, and Internet Use," Schmollers Jahrbuch : Journal of Applied Social Science Studies / Zeitschrift für Wirtschafts- und Sozialwissenschaften, Duncker & Humblot, Berlin, vol. 136(2), pages 199-226.
    13. Kusiak, Andrew & Zheng, Haiyang & Song, Zhe, 2009. "On-line monitoring of power curves," Renewable Energy, Elsevier, vol. 34(6), pages 1487-1493.
    14. Shunsaku Yasumura & Kenichiro Saita & Takumi Miyakage & Ken Nagai & Kenichi Kon & Takashi Toyao & Zen Maeno & Tetsuya Taketsugu & Ken-ichi Shimizu, 2023. "Designing main-group catalysts for low-temperature methane combustion by ozone," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    15. Zhu, Siying & Zhu, Feng, 2019. "Cycling comfort evaluation with instrumented probe bicycle," Transportation Research Part A: Policy and Practice, Elsevier, vol. 129(C), pages 217-231.
    16. Catherine Ikae & Jacques Savoy, 2022. "Gender identification on Twitter," Journal of the Association for Information Science & Technology, Association for Information Science & Technology, vol. 73(1), pages 58-69, January.
    17. Barkan, Oren & Benchimol, Jonathan & Caspi, Itamar & Cohen, Eliya & Hammer, Allon & Koenigstein, Noam, 2023. "Forecasting CPI inflation components with Hierarchical Recurrent Neural Networks," International Journal of Forecasting, Elsevier, vol. 39(3), pages 1145-1162.
    18. Martijn Kagie & Michiel Van Wezel, 2007. "Hedonic price models and indices based on boosting applied to the Dutch housing market," Intelligent Systems in Accounting, Finance and Management, John Wiley & Sons, Ltd., vol. 15(3‐4), pages 85-106, July.
    19. Matthias Bogaert & Michel Ballings & Dirk Van den Poel, 2018. "Evaluating the importance of different communication types in romantic tie prediction on social media," Annals of Operations Research, Springer, vol. 263(1), pages 501-527, April.
    20. Dursun Delen & Hamed M. Zolbanin & Durand Crosby & David Wright, 2021. "To imprison or not to imprison: an analytics model for drug courts," Annals of Operations Research, Springer, vol. 303(1), pages 101-124, August.

    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:gam:jeners:v:13:y:2020:i:9:p:2182-:d:353054. 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: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.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.