Aqueous Stability of Metallic Materials and Metal Oxides

Given water’s ubiquity as a solvent, understanding the stability of materials in water is crucial for a wide range of industrial and technological applications. In this study, we systematically investigated the corrosion resistance of over 2105 metals, intermetallics, and metal oxides within water’s stable region and identified 637 water-stable materials, including pure metals, intermetallics, and oxides. We demonstrate that the formation of intermetallic compounds or multimetallic metal oxides can further extend the aqueous stability window of a given metal species, even if the corresponding pure metal or metal oxides are inherently unstable within water. Such stabilizing effect arose from thermodynamic principles, as multimetallic, intermetallic, or metal oxide ground states need to show negative formation energy in the convex hull made from the single metal counterparts, e.g., pure metal or binary oxides. This synergy between different metals provides a valuable framework for guiding the compositional design of corrosion resistance for multimetallic systems. Our findings offer a systematic mapping and a comprehensive reference for understanding the design principles of corrosion-resistant materials.