Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl)

Wang, Zhiqi;Su, Jianan;Feng, Duo;Yao, Yufang;Wang, Junjie;et.al.
(2024) Small — Vol. 2407100, p. 2407100 (2024)

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Authors
  • Wang, ZhiqiState Key Laboratory of Solidification Processing School of Materials Science and Engineering Northwestern Polytechnical University Xi’an, Shaanxi 710072, P. R. China
    Author
  • Su, JiananState Key Laboratory of Solidification Processing School of Materials Science and Engineering Northwestern Polytechnical University Xi’an, Shaanxi 710072, P. R. China
    Author
  • Feng, DuoState Key Laboratory of Solidification Processing School of Materials Science and Engineering Northwestern Polytechnical University Xi’an, Shaanxi 710072, P. R. China
    Author
  • Yao, YufangState Key Laboratory of Solidification Processing School of Materials Science and Engineering Northwestern Polytechnical University Xi’an, Shaanxi 710072, P. R. China
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  • Rignanese, Gian-Marcoorcid-logoUCLouvain
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  • Wang, Junjieorcid-logoState Key Laboratory of Solidification Processing School of Materials Science and Engineering Northwestern Polytechnical University Xi’an, Shaanxi 710072, P. R. China
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Abstract
Exfoliation from quaternary hexagonal MAB (h-MAB) phases has been suggested as a method for producing 2D in-plane ordered MBenes (i-MBenes) with the general formula (M′2/3M″1/3)2AB2. However, experimental realization of defect-free i-MBenes has not been achieved yet due to the absence of a suitable parent quaternary h-MAB phase. In this study, a machine learning (ML) model is used to predict the stability of 15771 quaternary h-MAB phases generated by considering 33 transition metals for the M site and 16 p-block elements for the A site. Out of these compounds, only 195 are identified as potentially stable. Subsequent high-precision first-principles calculations confirm that 47 of them exhibit both thermodynamic and dynamic stability. Their potential for exfoliation into bimetallic i-MBenes is investigated by bonding analysis. Leveraging these theoretical insights, a bimetallic i-MBene is successfully synthesized, namely 2D Mo2ErB3T2.5 (T = F, Cl and O). Further experimental scrutiny reveals its excellent performance for the hydrogen evolution reaction (HER), highlighting the application potential of bimetallic i-MBenes.
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Wang, Z., Su, J., Feng, D., Yao, Y., Yan, Y., Cui, Y., Rignanese, G.-M., Hosono, H., & Wang, J. (2024). Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl). Small, 2407100, 2407100. https://doi.org/10.1002/smll.202407100 (Original work published 2024)