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 YRu2Si2, resulting in 2D Ru2SixOy. The high-throughput methodology suggests a vast chemical space of 2D materials from chemical exfoliation.
Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [2019.0433, KAW 2020.0033]; Goeran Gustafsson Foundation for Research in Natural Sciences and Medicine; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoeping University, Faculty Grant [SFO-Mat-LiU 2009-00971]; Foundation for Strategic Research [RIF21-0026]; European Union(ERC) [MULTI2D, 101087713]; Swedish Research Council [2021-00171, 2022-06725, 2018-05973]