Discovery of Bimetallic Hexagonal MBene Mo₂ErB₃T_2.5 (T = O, F, and Cl)

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 Mo₂ErB₃T_2.5 (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.