Two-Dimensional Materials from Large-Scale Computations and Selective Etching of Laminated Solids

<br/>In 2011, the synthesis of 2D materials through selective etching of specific layers in laminated 3D precursors was demonstrated, leading to the discovery of MXenes. Since then, the quest for 2D materials via etching has relied primarily on experimental methods, given the lack of accurate and efficient computational protocols. We here present the first steps towards a general theoretical approach for predicting 2D materials formed by selective etching under acidic conditions. Among ~60,000 3D materials, we identify ~100 potentially exfoliable candidates, including several material families. We corroborate the existence of well-established materials such as both TMD and MXene. Furthermore, and as a proof-of-principle, we selectively etch Y from a Ru-based compound, resulting in freestanding 2D sheets of Ru-based material Our discoveries hold promising implications for experimental realizations and further advancements in theoretical investigations.