Wang Zhiqi, Su Jianan, Feng Duo, Yao Yufang, Yan Yujing, Cui Yanjie, Rignanese Gian-Marco, Hosono Hideo, Wang Junjie
State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072, P. R. China.
IMCN-MODL, Université catholique de Louvain, Chemin des Étoiles, 8, Louvain-la-Neuve, B-1348, Belgium.
Small. 2024 Dec;20(50):e2407100. doi: 10.1002/smll.202407100. Epub 2024 Sep 30.
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'M″)AB. 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 MoErBT (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.
有人提出，从四元六角MAB（h-MAB）相进行剥离是一种制备通式为（M'M″）AB的二维面内有序MBenes（i-MBenes）的方法。然而，由于缺乏合适的母体四元h-MAB相，目前尚未实现无缺陷i-MBenes的实验制备。在本研究中，使用机器学习（ML）模型预测通过考虑M位点的33种过渡金属和A位点的16种p区元素生成的15771种四元h-MAB相的稳定性。在这些化合物中，只有195种被确定为潜在稳定的。随后的高精度第一性原理计算证实，其中47种同时表现出热力学和动力学稳定性。通过键合分析研究了它们剥离成双金属i-MBenes的潜力。利用这些理论见解，成功合成了一种双金属i-MBene，即二维MoErBT（T = F、Cl和O）。进一步的实验研究揭示了其在析氢反应（HER）中的优异性能，突出了双金属i-MBenes的应用潜力。
