Application of Machine Learning in High-throughput Screening of Binary Alloys for the Hydrogenation of Benzene

The hydrogenation of benzene is a key reaction in industry, and binary alloys are promising candidates for improving the catalytic efficiency of this process. In this study, the adsorption energies of benzene and hydrogen over random 150 alloys are determined using density functional theory (DFT) ca...

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Bibliographic Details
Published in:Catalysis letters Vol. 155; no. 12; p. 400
Main Authors: Chang, Zhili, Li, Guangquan, Cai, Wenjun, Liu, Haolan, Zhang, Guangcheng, Ou, Weitao
Format: Journal Article
Language:English
Published: New York Springer US 01.12.2025
Springer Nature B.V
Subjects:
Adsorption
Algorithms
Alloys
Benzene
Binary alloys
Catalysis
Chemistry
Chemistry and Materials Science
Correlation coefficients
Density functional theory
Hydrocarbons
Hydrogen
Hydrogenation
Industrial Chemistry/Chemical Engineering
Machine learning
Metals
Multilayer perceptrons
Neural networks
Organometallic Chemistry
Packaging
Physical Chemistry
Physical properties
Ratios
Root-mean-square errors
Support vector machines
Adsorption energy
Benzene hydrogenation
LGBM
Machine learning
Binary alloy
ISSN:1011-372X, 1572-879X
Online Access:Get full text
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Summary:The hydrogenation of benzene is a key reaction in industry, and binary alloys are promising candidates for improving the catalytic efficiency of this process. In this study, the adsorption energies of benzene and hydrogen over random 150 alloys are determined using density functional theory (DFT) calculation, and varied physical properties of alloys are used as descriptors. Four machine learning (ML) models, light gradient boosting machine (LGBM), extreme gradient boosting (XGBT), multilayer perceptron (MLP) and support vector machine (SVM) are employed to predict the adsorption energies. After feature selection and parameter optimization, LGBM model shows the highest prediction accuracy, with correlation coefficient (R 2 ) and root mean square error (RMSE) of 0.813 and 0.415 eV for benzene, as well as 0.874 and 0.176 eV for hydrogen. Therefore, LGBM model is selected to predict the adsorption energies of benzene and hydrogen (ΔE B and ΔE H ), and Cu 2 Ni 2 has excellent ΔE B and ΔE H of -4.97 and − 1.81 eV. Graphical Abstract Highlights Machine learning modeling is used to screen binary alloys for the hydrogenation of benzene. LGBM shows the best prediction for ΔE B and ΔE H with R 2 reaching 0.813 and 0.874, and RMSE being only 0.415 and 0.176 eV. Cu 2 Ni 2 possesses remarkable ΔE B and ΔE H of −4.97 and −1.81 eV, making it a candidate for the hydrogenation of benzene.
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ISSN:1011-372X
1572-879X
DOI:10.1007/s10562-025-05227-x