Björk Jonas, Zhou Jie, Persson Per O Å, Rosen Johanna
Materials Design Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Wallenberg Initiative Materials Science for Sustainability (WISE), IFM, Linköping University, SE-581 83 Linköping, Sweden.
Science. 2024 Mar 15;383(6688):1210-1215. doi: 10.1126/science.adj6556. Epub 2024 Mar 14.
MXenes are a family of two-dimensional (2D) materials typically formed by etching the A element from a parent MAX phase. Computational screening for other 3D precursors suitable for such exfoliation is challenging because of the intricate chemical processes involved. We present a theoretical approach for predicting 2D materials formed through chemical exfoliation under acidic conditions by identifying 3D materials amenable for selective etching. From a dataset of 66,643 3D materials, we identified 119 potentially exfoliable candidates, within several materials families. To corroborate the method, we chose a material distinctly different from MAX phases, in terms of structure and chemical composition, for experimental verification. We selectively etched Y from YRuSi, resulting in 2D RuSiO. The high-throughput methodology suggests a vast chemical space of 2D materials from chemical exfoliation.
MXenes是一类二维（2D）材料，通常通过从母体MAX相中蚀刻A元素形成。由于涉及复杂的化学过程，计算筛选其他适合这种剥离的3D前驱体具有挑战性。我们提出了一种理论方法，通过识别适合选择性蚀刻的3D材料来预测在酸性条件下通过化学剥离形成的2D材料。从66643种3D材料的数据集中，我们在几个材料家族中确定了119种潜在可剥离的候选材料。为了验证该方法，我们选择了一种在结构和化学成分方面与MAX相明显不同的材料进行实验验证。我们从YRuSi中选择性蚀刻Y，得到二维RuSiO。这种高通量方法表明了化学剥离产生二维材料的广阔化学空间。
