The process has several steps, including calculating the thermodynamic favourability of exfoliation and solvation from a list of possible materials. Several criteria were developed for whether these reactions were exergonic (had a negative free energy) as well as for comparing the free energies of these competing processes. Once the materials had been narrowed down, whether the resulting 2D MXene would be chemically stable was calculated. From a dataset of 66,643 precursors, the researchers found 119 that were predicted to be suitable for chemical exfoliation. One of these, YRu₂Si₂, was then tested with selective etching of the yttrium using hydrofluoric acid. As predicted, this produced separable flakes of 2D Ru₂Si_xO_y.

Original reference: Science 383, 1210–1215 (2024)

该过程有几个步骤，包括从一系列可能的材料中计算剥离和溶剂化的热力学有利性。制定了几个标准来判断这些反应是否是放能的（具有负自由能）以及比较这些竞争过程的自由能。一旦材料范围缩小，我们就可以计算所得的 2D MXene 是否具有化学稳定性。从 66,643 个前体的数据集中，研究人员发现了 119 个被预测适合化学去角质的前体。其中之一，YRu ₂ Si ₂，然后通过使用氢氟酸选择性蚀刻钇进行测试。正如预测的那样，这产生了可分离的 2D Ru ₂ Si _x O _y薄片。

原始参考文献： Science 383 , 1210–1215 (2024)