High‐Throughput Design of 2D Coating Materials for the Corrosion Protection of Copper

Abstract 2D coating materials represent a promising class of corrosion protection technologies for copper. The high‐throughput screening methodology, focusing on specific coating properties, is promisingly expected to expedite the design and development of 2D coating materials. Herein, the key features of 2D coating materials, including thermodynamic stability, electronic insulation, strong internal chemical bonds, weak interfacial adhesion, and resistance to corrosive medium adsorption, are identified based on a mechanistic analysis of established 2D coating materials. An automated workflow is formulated, encompassing heterostructure modeling, adsorption site selection, and lattice deformation assessments, to facilitate the high‐throughput derivation of the physical and chemical properties pertinent to coating applications. Among the 13 2D materials exhibiting weak interfacial adhesion and adsorption resistance to Cl, nine are fluorides, suggesting their substantial potential for coating applications. Furthermore, from an extensive pool of 15733 monolayer 2D materials and 11184 bilayer 2D materials, three monolayer 2D materials (IrSCl, IrSF, and TiNF) and four bilayer 2D materials (PdF‐1, PdF‐2, PdF‐3, and SiF‐2) are filtered out for 2D coating materials. These findings not only present promising candidates for 2D coating materials but also contribute valuable theoretical perspectives, guiding the rational design of 2D materials with targeted properties.